Science.gov

Sample records for 4 5 6

  1. 2,2\\',3,3\\',4,4\\',5,5\\',6,6\\'-Decabromodiphenyl ether (BDE-209)

    Integrated Risk Information System (IRIS)

    EPA / 635 / R - 07 / 008F www.epa.gov / iris TOXICOLOGICAL REVIEW OF DECABROMODIPHENYL ETHER ( BDE - 209 ) ( CAS No . 1163 - 19 - 5 ) In Support of Summary Information on the Integrated Risk Information System ( IRIS ) June 2008 U.S . Environmental Protection Agency Washington , DC DISCLAIMER This d

  2. 6. GATES 3, 4, AND 5, INTAKE CHANNEL LOOKING EAST; ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    6. GATES 3, 4, AND 5, INTAKE CHANNEL LOOKING EAST; WATER THAT PASSED INTO PIPES ENTERED SETTLING VAULT. - Hondius Water Line, 1.6 miles Northwest of Park headquarters building & 1 mile Northwest of Beaver Meadows entrance station, Estes Park, Larimer County, CO

  3. CURRICULUM GUIDE FOR SCIENCE, GRADES 4-5-6.

    ERIC Educational Resources Information Center

    GRAHAM, KATHRYN A.; AND OTHERS

    COURSE CONTENT, ACTIVITIES, AND REFERENCE INFORMATION FOR TEACHING SCIENCE IN GRADES 4, 5, AND 6 ARE INCLUDED IN THIS VOLUME. INTRODUCTORY REMARKS RELATE TO AN APPROACH TO TEACHING SCIENCE AND THE GENERAL OBJECTIVES OF THE SCIENCE PROGRAM. THE FIVE UNITS INCLUDED FOR GRADE 4 ARE (1) INSECTS AND SPIDERS, (2) LIVING THINGS OF SIMILAR AREAS, (3) THE…

  4. 6. Photographic copy of photograph (from original 4 x 5 ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    6. Photographic copy of photograph (from original 4 x 5 black and white print in the Army Port Contractors' 'Completion Report' at the Engineering Office, Oakland Army Base, California). Photograph taken April 6, 1942 by unknown photographer. SOUTH AND EAST SIDES OBLIQUE VIEW OF PRIVATE VEHICLE INSPECTION BUILDING (VEHICLE SHED, BLDG. 4). - Oakland Army Base, Private Vehicle Inspection Building, Africa Street & Bataan Avenue, Oakland, Alameda County, CA

  5. 22 CFR 501.4 - Junior Level Career Candidate Program (Class 6, 5, or 4).

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 22 Foreign Relations 2 2010-04-01 2010-04-01 true Junior Level Career Candidate Program (Class 6, 5, or 4). 501.4 Section 501.4 Foreign Relations BROADCASTING BOARD OF GOVERNORS APPOINTMENT OF FOREIGN SERVICE OFFICERS § 501.4 Junior Level Career Candidate Program (Class 6, 5, or 4)....

  6. Diastereoselective synthesis of 2,3,4,5,6-pentafluoroheptanes.

    PubMed

    Farran, Daniel; Slawin, Alexandra M Z; Kirsch, Peer; O'Hagan, David

    2009-09-18

    A stereocontrolled synthesis of alkanes containing five contiguous fluorine atoms is presented. The compounds were prepared by sequential fluorination of diastereoisomeric alcohol-diepoxides. The chemistry involved epoxide ring-opening with HF.NEt(3) and deshydroxyfluorination reactions of free alcohols with Deoxo-Fluor. The fluorination reactions were all highly stereospecific, with all five fluorines being incorporated in three sequential steps. Three different diastereoisomers of the 2,3,4,5,6-pentafluoroheptyl motif were prepared as heptane-1,7-diol derivatives, a structural format amenable for incorporation of the vicinal pentafluoro scaffold into larger molecular architectures.

  7. Landsat-4/5 Band 6 relative radiometry

    USGS Publications Warehouse

    Chander, Gyanesh; Helder, D.L.; Boncyk, Wayne C.

    2002-01-01

    Relative radiometric responses for the thematic mapper (TM) band 6 data from Landsat-4 and Landsat-5 were analyzed, and an algorithm has been developed that significantly reduces the striping in Band 6 images due to detector mismatch. The TM internal calibration system as originally designed includes a DC restore circuit, which acts as a feedback system designed to keep detector bias at a constant value. There is a strong indication that the DC restore circuitry implemented in Band 6 does not function as it had been designed to. It operates as designed only during a portion of the calibration interval and not at all during acquisition of scene data. This renders the data acquired during the calibration shutter interval period virtually useless for correction of the individual responses of the four detectors in Band 6. It was observed and statistically quantified that the relative response of each of the detectors to the band average is stable over the dynamic range and throughout the lifetime of the instrument. This allows an alternate approach to relative radiometric correction of TM Band 6 images

  8. 6-Butyryl-5-hy-droxy-4-phenyl-seselin.

    PubMed

    Aree, Thammarat; Tip-Pyang, Santi; Sowanthip, Preecha

    2010-08-28

    IN THE TITLE COUMARIN COMPOUND (SYSTEMATIC NAME: 6-butyryl-5-hy-droxy-8,8-dimethyl-4-phenyl-2H,8H-benzo[1,2-b;3,4-b']dipyran-2-one), C(24)H(22)O(5), also known as mammea A/AC cyclo D, the chromene and pyran rings are almost coplanar with a maximum deviation from the mean plane of 0.295 (2) Å. The attached phenyl group is inclined at 53.49 (8)° with respect to the chromene ring. The mol-ecular structure is stabilized by an intra-molecular O-H⋯O hydrogen bond. In the crystal, mol-ecules are linked into sheets parallel to (101) by inter-molecular C-H⋯O hydrogen bonds. Adjacent sheets are sustained by inter-molecular C-H⋯π and π-π [centroid-centroid distance = 4.471 (2) Å] inter-actions.

  9. Synthesis of 3-cyano-4-aryl-5-ethoxycarbonyl-6-methyl-3,4-dihydropyridine-2-thiones

    SciTech Connect

    Krauze, A.A.; Liepin'sh, E.E.; Pelcher, Yu.E.; Kalme, Z.A.; Dipan, I.V.; Dubur, G.Ya.

    1985-12-01

    The condensation of ethyl arylidenacetoacetate with cyanothioacetamide and of arylidenecyanothioacetamides with ethyl acetoacetate or of arylidenecyanothioacetamides with ethyl ..beta..-aminocrotonate gave 3-cyano-4-aryl-5-ethoxycarbonyl-6-methyl-3,4-dihydropyridine-2-thiones. PMR spectroscopy showed that the 3-cyano-4-aryl-3,4-dihydro-pyridine-2-thiones are formed as a mixture of cis and trans isomers.

  10. 22 CFR 501.4 - Junior Level Career Candidate Program (Class 6, 5, or 4).

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 22 Foreign Relations 2 2013-04-01 2009-04-01 true Junior Level Career Candidate Program (Class 6... FOREIGN SERVICE OFFICERS § 501.4 Junior Level Career Candidate Program (Class 6, 5, or 4). Cross-reference: The regulations governing the junior level Career Candidate program are codified in part 11 of...

  11. 22 CFR 501.4 - Junior Level Career Candidate Program (Class 6, 5, or 4).

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 22 Foreign Relations 2 2012-04-01 2009-04-01 true Junior Level Career Candidate Program (Class 6... FOREIGN SERVICE OFFICERS § 501.4 Junior Level Career Candidate Program (Class 6, 5, or 4). Cross-reference: The regulations governing the junior level Career Candidate program are codified in part 11 of...

  12. 22 CFR 501.4 - Junior Level Career Candidate Program (Class 6, 5, or 4).

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 22 Foreign Relations 2 2014-04-01 2014-04-01 false Junior Level Career Candidate Program (Class 6... FOREIGN SERVICE OFFICERS § 501.4 Junior Level Career Candidate Program (Class 6, 5, or 4). Cross-reference: The regulations governing the junior level Career Candidate program are codified in part 11 of...

  13. 22 CFR 501.4 - Junior Level Career Candidate Program (Class 6, 5, or 4).

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 22 Foreign Relations 2 2011-04-01 2009-04-01 true Junior Level Career Candidate Program (Class 6... FOREIGN SERVICE OFFICERS § 501.4 Junior Level Career Candidate Program (Class 6, 5, or 4). Cross-reference: The regulations governing the junior level Career Candidate program are codified in part 11 of...

  14. Preparation and properties of piperidine salts of 6-hydroxy-4,6-diaryl-5-ethoxycarbonyl-3-cyanopiperidine-2-thiones

    SciTech Connect

    Krauze, A.A.; Liepin'sh, E.E.; Pelcher, Yu.E.; Kalme, Z.A.; Dubur, G.Ya.

    1987-07-01

    Alkylation of piperidine salts of 6-hydroxy-4,6-diaryl-5-ethoxycarbonyl-3-cyanopiperidine-2(1H)-thiones yielded 6-hydroxy-2-alkylthio-4,6-diaryl-5-ethoxycarbonyl-1-3-cyano-3,4,5,6-tetrahydropyridines which were dehydrogenated with the formation of 2-methylthio-1,4- and 4,5-dihydropyridines. The oxidation of the compounds prepared has been studied.

  15. Direct ab initio study of the C6H6 + CH3/C2H5 = C6H5 + CH4/C2H6 reactions

    NASA Astrophysics Data System (ADS)

    Mai, Tam V.-T.; Ratkiewicz, Artur; Duong, Minh v.; Huynh, Lam K.

    2016-02-01

    A kinetic study of the reactions C6H6 + CH3/C2H5 = C6H5 + CH4/C2H6 was carried out in the temperature range of 300-2500 K using high levels of electronic structure theory, namely, CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvature tunneling (SCT) and hindered internal rotation (HIR) treatments. It is found that variational effect is not important and both SCT and HIR corrections noticeably affect the rate constants. Being in good agreement with literature data, the calculated results provide solid basis information for the investigation of the polyaromatic hydrocarbon (PAH) + alkyl radical reaction, an important class in combustion and soot formation.

  16. How We Make Energy Work: Grades 4, 5, 6 Science.

    ERIC Educational Resources Information Center

    National Science Teachers Association, Washington, DC.

    This packet of units is designed to focus on the technological aspects of energy. Four units are presented, with from 1-4 lessons included in each unit. Units include: (1) basic concepts and applications of energy; (2) steps and processes of energy production and transmission; (3) fuel acquisition; and (4) energy futures and application of…

  17. Synthesis and antifungal activity of natural product-based 6-alkyl-2 3 4 5-tetrahydropyridines

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Seven 6-alkyl-2,3,4,5-tetrahydropyridines (5a–5g) that mimic the natural products piperideines that were recently identified in the fire ant venom have been synthesized. Compounds 5c–5g with the C-6 alkyl chain lengths from C14 to C18 showed varying degrees of antifungal activities, with 5e (6-hexa...

  18. Anticonvulsant profiles of certain new 6-aryl-9-substituted-6,9-diazaspiro-[4.5]decane-8,10-diones and 1-aryl-4-substituted-1,4-diazaspiro[5.5]undecane-3,5-diones.

    PubMed

    Aboul-Enein, Mohamed N; El-Azzouny, Aida A; Attia, Mohamed I; Maklad, Yousreya A; Aboutabl, Mona E; Ragab, Fatma; Abd El-Hamid, Walaa H A

    2014-09-23

    Synthesis and anticonvulsant potential of certain new 6-aryl-9-substituted-6,9-diazaspiro[4.5]decane-8,10-diones (6a-l) and 1-aryl-4-substituted-1,4-diazaspiro[5.5] undecane-3,5-diones (6m-x) are reported. The intermediates 1-[(aryl)(cyanomethyl)amino] cycloalkanecarboxamides (3a-f) were prepared via adopting Strecker synthesis on the proper cycloalkanone followed by partial hydrolysis of the obtained nitrile functionality and subsequent N-cyanomethylation. Compounds 3a-f were subjected to complete nitrile hydrolysis to give the respective carboxylic acid derivatives 4a-f which were cyclized under mild conditions to give the spiro compounds 5a-f. Ultimately, compounds 5a-f were alkylated or aralkylated to give the target compounds 6a-i and 6m-u. On the other hand, compounds 6j-l and 6v-x were synthesized from the intermediates 5a-f through alkylation, dehydration and finally tetrazole ring formation. Anticonvulsant screening of the target compounds 6a-x revealed that compound 6g showed an ED50 of 0.0043 mmol/kg in the scPTZ screen, being about 14 and 214 fold more potent than the reference drugs, Phenobarbital (ED50 = 0.06 mmol/kg) and Ethosuximide (ED50 = 0.92 mmol/kg), respectively. Compound 6e exhibited an ED50 of 0.019 mmol/kg, being about 1.8 fold more potent than that of the reference drug, Diphenylhydantoin (ED50 = 0.034 mmol/kg) in the MES screen. Interestingly, all the test compounds 6a-x did not show any minimal motor impairment at the maximum administered dose in the neurotoxicity screen.

  19. Anticonvulsant Profiles of Certain New 6-Aryl-9-substituted-6,9-diazaspiro-[4.5]decane-8,10-diones and 1-Aryl-4-substituted-1,4-diazaspiro[5.5]undecane-3,5-diones

    PubMed Central

    Aboul-Enein, Mohamed N.; El-Azzouny, Aida A.; Attia, Mohamed I.; Maklad, Yousreya A.; Aboutabl, Mona E.; Ragab, Fatma; El-Hamid, Walaa H. A. Abd

    2014-01-01

    Synthesis and anticonvulsant potential of certain new 6-aryl-9-substituted-6,9-diazaspiro[4.5]decane-8,10-diones (6a–l) and 1-aryl-4-substituted-1,4-diazaspiro[5.5]undecane-3,5-diones (6m–x) are reported. The intermediates 1-[(aryl)(cyanomethyl)amino]cycloalkanecarboxamides (3a–f) were prepared via adopting Strecker synthesis on the proper cycloalkanone followed by partial hydrolysis of the obtained nitrile functionality and subsequent N-cyanomethylation. Compounds 3a–f were subjected to complete nitrile hydrolysis to give the respective carboxylic acid derivatives 4a–f which were cyclized under mild conditions to give the spiro compounds 5a–f. Ultimately, compounds 5a–f were alkylated or aralkylated to give the target compounds 6a–i and 6m–u. On the other hand, compounds 6j–l and 6v–x were synthesized from the intermediates 5a–f through alkylation, dehydration and finally tetrazole ring formation. Anticonvulsant screening of the target compounds 6a–x revealed that compound 6g showed an ED50 of 0.0043 mmol/kg in the scPTZ screen, being about 14 and 214 fold more potent than the reference drugs, Phenobarbital (ED50 = 0.06 mmol/kg) and Ethosuximide (ED50 = 0.92 mmol/kg), respectively. Compound 6e exhibited an ED50 of 0.019 mmol/kg, being about 1.8 fold more potent than that of the reference drug, Diphenylhydantoin (ED50 = 0.034 mmol/kg) in the MES screen. Interestingly, all the test compounds 6a–x did not show any minimal motor impairment at the maximum administered dose in the neurotoxicity screen. PMID:25250910

  20. Distribution and excretion of 2,4,5,2',4',5'-hexabromobiphenyl, the major component of Firemaster BP-6.

    PubMed

    Matthews, H B; Kato, S; Morales, N M; Tuey, D B

    1977-10-01

    The intestinal absorption, distribution, and excretion of the major component of Firemaster BP-6,2,4,5,2',4',5'-hexabromobiphenyl, has been studied in the male rat. This polybrominated biphenyl was readily absorbed from the intestine, initially distributed throughout the body, and eventually stored primarily in the adipose tissue, was not subject to appreciable metabolism, and was excreted almost exclusively in the feces and at a very slow rate. Approximately 90% of an oral dose was absorbed from the intestine, and extrapolation of the rate of excretion to infinity indicates that less than 10% of the total dose would ever be excreted.

  1. 4-Benzyl-6-bromo-2-phenyl-4H-imidazo[4,5-b]pyridine

    PubMed Central

    Ouzidan, Y.; Obbade, S.; Capet, F.; Essassi, El Mokhtar; Ng, Seik Weng

    2010-01-01

    The imidazopyridine fused ring in the title compound, C19H14BrN3, is almost coplanar with the phenyl ring at the 2-position of the five-membered ring [dihedral angle = 2.4 (1). The crystal structure features short Br⋯Br contacts [3.562 (1) Å]. PMID:21580750

  2. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloranisole

    DOEpatents

    Ott, Donald G.; Benziger, Theodore M.

    1990-01-01

    Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB.

  3. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloroanisole

    DOEpatents

    Ott, Donald G.; Benziger, Theodore M.

    1991-01-01

    Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB.

  4. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloroanisole

    DOEpatents

    Ott, D.G.; Benziger, T.M.

    1991-03-05

    Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole is described. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB. 8 figures.

  5. Why are [P(C6H5)4](+)N3- and [As(C6H5)4](+)N3- ionic salts and Sb(C6H5)4N3 and Bi(C6H5)4N3 covalent solids? A theoretical study provides an unexpected answer.

    PubMed

    Christe, Karl O; Haiges, Ralf; Boatz, Jerry A; Jenkins, H Donald Brooke; Garner, Edward B; Dixon, David A

    2011-04-18

    A recent crystallographic study has shown that, in the solid state, P(C(6)H(5))(4)N(3) and As(C(6)H(5))(4)N(3) have ionic [M(C(6)H(5))(4)](+)N(3)(-)-type structures, whereas Sb(C(6)H(5))(4)N(3) exists as a pentacoordinated covalent solid. Using the results from density functional theory, lattice energy (VBT) calculations, sublimation energy estimates, and Born-Fajans-Haber cycles, it is shown that the maximum coordination numbers of the central atom M, the lattice energies of the ionic solids, and the sublimation energies of the covalent solids have no or little influence on the nature of the solids. Unexpectedly, the main factor determining whether the covalent or ionic structures are energetically favored is the first ionization potential of [M(C(6)H(5))(4)]. The calculations show that at ambient temperature the ionic structure is favored for P(C(6)H(5))(4)N(3) and the covalent structures are favored for Sb(C(6)H(5))(4)N(3) and Bi(C(6)H(5))(4)N(3), while As(C(6)H(5))(4)N(3) presents a borderline case.

  6. 40 CFR 180.437 - Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate and methyl 6-(4-isopropyl-4...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-imidazolin-2-yl)-p-toluate and methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate; tolerances... Tolerances § 180.437 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate and methyl 6-(4... for the combined residues of the herbicide methyl...

  7. Propellant Containing 3, 6bis(1h-1,2,3,4-Tetrazol-5-Ylamino)-1,2,4,5- Tetrazine Or Salt Thereof

    DOEpatents

    Hiskey, Michael A.; Chavez, David E.; Naud, Darren

    2003-12-02

    The compound 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine and its salts are provided together with a propellant composition including an oxidizer, a binder and 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine or its salts.

  8. Energetics and structure of hydroxynicotinic acids. Crystal structures of 2-, 4-, 6-hydroxynicotinic and 5-chloro-6-hydroxynicotinic acids.

    PubMed

    Santos, Rui C; Figueira, Rita M B B M; Piedade, M Fátima M; Diogo, Hermínio P; Minas da Piedade, Manuel E

    2009-10-29

    The relationship between energetics and structure in 2-, 4-, 5-, and 6-hydroxynicotinic and 5-chloro-6-hydroxynicotinic acids (2HNA, 4HNA, 5HNA, 6HNA, and 5Cl6HNA, respectively) was investigated in the solid and gaseous phases by means of a variety of experimental and computational chemistry techniques. The molecular and crystal structures of the 2HNA, 4HNA, 6HNA, and 5Cl6HNA solid forms used in this study were determined by single crystal X-ray diffraction at 293 +/- 2 K. The 2HNA, 4HNA, and 5Cl6HNA samples were monoclinic (space groups: P2(1)/n for 2HNA and P2(1)/c for 4HNA and 5Cl6HNA), and that of 6HNA was found to be triclinic (space group: P1). The 2HNA sample investigated corresponds to a new polymorphic form of this compound. The 2HNA, 4HNA, 6HNA, and 5Cl6HNA molecules crystallize as oxo tautomers exhibiting N-H and Cring=O bonds. This is also supported by the observation of bands typical of N-H and Cring=O stretching frequencies in the corresponding FT-IR spectra. The absence of these bands in the spectrum of 5HNA indicates that a hydroxy tautomer with an unprotonated N heteroatom and a Cring-OH bond is likely to be present in this case. Results of theoretical calculations carried out at the G3MP2 and CBS-QB3 levels of theory suggest that in the ideal gas phase, at 298.15 K, 2HNA favors the oxo form, 4HNA prefers the hydroxy form, and no strong dominance of one of the two tautomers exists in the case of 6HNA and 5Cl6HNA. The standard molar enthalpies of formation of 2HNA, 4HNA, 5HNA, 6HNA, and 5Cl6HNA in the crystalline state, at 298.15 K, Delta(f)H(m)(o)(cr), were determined by micro combustion calorimetry. The corresponding enthalpies of sublimation, Delta(sub)H(m)(o), were also derived from vapor pressure versus temperature measurements by the Knudsen effusion method. The obtained Delta(f)H(m)(o)(cr) and Delta(sub)H(m)(o) values led to the enthalpies of formation of 2HNA, 4HNA, 5HNA, 6HNA, and 5Cl6HNA in the gaseous phase. These were discussed together

  9. Crystal structure of 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4 H-chromene-3-carbonitrile hemihydrate

    NASA Astrophysics Data System (ADS)

    Sharma, N.; Banerjee, B.; Brahmachari, G.; Kant, R.; Gupta, V. K.

    2015-12-01

    The title compound, 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4 Hchromene-3-carbonitrile was synthesized by multicomponent reaction at room temperature using commercially available urea as inexpensive and environmentally benign organo-catalyst. Its structure was determined by X-ray structure analysis. The crystals are monoclinic, sp. gr. C2/ c, a = 22.010(6), b = 11.0364(10), c = 17.147(4) Å, β = 130.37(4)°, Z = 8, R = 0.0433 for 2377 observed reflections.

  10. Crystal structure of 4,4',4''-(1,3,5-triazine-2,4,6-tri-yl)tripyridinium trichloride 2.5-hydrate.

    PubMed

    Ling, Bo-Kai; Feng, Xiao-Long; Li, Yang; Luan, Tian-Gang

    2015-11-01

    The asymmetric unit of the title compound, C18H15N6 (3+)·3Cl(-)·2.5H2O, contains two independent (1,3,5-triazine-2,4,6-tri-yl)tripyridinium cations. Both cations are approximately planar, the r.m.s. deviations of fitted non-H atoms being 0.045 and 0.051 Å. In the crystal, extensive O-H⋯Cl, O-H⋯O, N-H⋯Cl and N-H⋯O hydrogen bonds and weak C-H⋯Cl and C-H⋯O inter-actions link the organic cations, Cl(-) anions and water mol-ecules into a three-dimensional supra-molecular architecture. π-π stacking between the pyridine rings of adjacent cations is also observed, the centroid-to-centroid distance being 3.7578 (8) Å.

  11. 8 CFR 1236.4 - Removal of S-5, S-6, and S-7 nonimmigrants.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 8 Aliens and Nationality 1 2011-01-01 2011-01-01 false Removal of S-5, S-6, and S-7 nonimmigrants... OF ALIENS ORDERED REMOVED Detention of Aliens Prior to Order of Removal § 1236.4 Removal of S-5, S-6, and S-7 nonimmigrants. (a) Condition of classification. As a condition of classification and...

  12. 5,6-Dihydro-2H-1,3-dithiolo[4,5-b][1,4]dioxine-2-thione

    PubMed Central

    Wang, Guan-nan; Xiao, Xun-wen; Cai, Tongjiang; Huang, Qin

    2011-01-01

    The title mol­ecule, C5H4O2S3, consists of a planar [mean deviation = 0.020 (1) Å] 1,3-dithiole-2-thione unit with an ethyl­enedi­oxy group in the 4,5-positions. The dioxine ring is in a twist-chair conformation. PMID:21754789

  13. 5,6-Dihydro-2H-1,3-dithiolo[4,5-b][1,4]dioxine-2-thione.

    PubMed

    Wang, Guan-Nan; Xiao, Xun-Wen; Cai, Tongjiang; Huang, Qin

    2011-06-01

    The title mol-ecule, C(5)H(4)O(2)S(3), consists of a planar [mean deviation = 0.020 (1) Å] 1,3-dithiole-2-thione unit with an ethyl-enedi-oxy group in the 4,5-positions. The dioxine ring is in a twist-chair conformation.

  14. On the P- T- fO 2 stability of Fe4O5, Fe5O6 and Fe4O5-rich solid solutions

    NASA Astrophysics Data System (ADS)

    Myhill, Robert; Ojwang, Dickson O.; Ziberna, Luca; Frost, Daniel J.; Ballaran, Tiziana Boffa; Miyajima, Nobuyoshi

    2016-05-01

    The high-pressure phases Fe4O5 and Fe5O6 have recently been added to the list of known iron oxides. As mixed-valence phases, it has been suggested that they could form in the Earth's mantle once the dominant minerals become saturated in ferric iron. The possibility that Fe4O5 could exist in the mantle is also supported by the fact that it forms extensive solid solutions with both Mg2+ and Cr3+. In this study, we present the results of high-pressure and high-temperature multi-anvil experiments performed between 5 and 24 GPa at 1000-1400 °C aimed at constraining the stability field of the Fe4O5 phase. We combine these results with published phase equilibria, equation of state and Fe-Mg partitioning data to estimate the thermodynamic properties of Fe4O5, Fe5O6 and the (Mg,Fe)2Fe2O5 solid solution. Using our thermodynamic model, the oxygen fugacity at which the high-pressure iron oxides become stable is calculated and the redox stability of (Mg,Fe)2Fe2O5 in an assemblage of olivine and pyroxene is calculated as a function of the bulk Fe/(Fe + Mg) ratio. Fe4O5 and (Mg,Fe)2Fe2O5 are stable at oxygen fugacities higher than the diamond stability field and are, therefore, unlikely to be found as inclusions in diamonds. The stability field of Fe5O6, on the other hand, extends to oxygen fugacities compatible with diamond formation. Using the Mg-Fe solid solution model, we show that Fe4O5-structured phases would be restricted to aluminium-poor environments in the mantle such as dunites or silica-iron oxide-rich sediments transported into the mantle via subduction.

  15. 2,2,6,6-Tetra-bromo-3,4,4,5-tetra-meth-oxy-cyclo-hexa-none.

    PubMed

    Faizi, Md Serajul Haque; Mashrai, Ashraf; Shahid, M

    2014-07-01

    In the title compound, C10H14Br4O5, synthesized from the meth-oxy Schiff base N-(pyridin-2-ylmeth-yl)meth-oxy-aniline and mol-ecular bromine, the cyclo-hexa-none ring has a chair conformation with one of the four meth-oxy groups equatorially orientated with respect to the carbonyl group and the others axially orientated. The C-Br bond lengthsvary from 1.942 (4) to1.964 (4) Å. In the crystal, weak C-H⋯Ocarbon-yl hydrogen-bonding inter-actions generate chains extending along the b-axis direction. Also present in the structure are two short inter-molecular Br⋯Ometh-oxy inter-actions [3.020 (3) and 3.073 (4) Å].

  16. Several (4,4)- and (5,6,8)-connected lanthanide-organic frameworks: structures, luminescence and magnetic properties.

    PubMed

    Zhao, Xiao-Qing; Liu, Xu-Hui; Zhao, Bin

    2013-10-01

    A series of lanthanide-based organic frameworks with formulas of {[PrL(H2O)2]·2H2O}n () and {[Ln3L3(H2O)2]·2H2O}n (Ln = Eu (), Gd (), Tb (), Dy (), Ho (), Er (); H3L = 4-(carboxymethoxy)isophthalic acid), were hydrothermally synthesized and structurally characterized. It is the first time that 4-(carboxymethoxy)isophthalic acid is employed in producing lanthanide compounds. The seven compounds exhibit two types of structures with the decreasing radius of the lanthanide ions, representing the lanthanide contraction effect. Compound with the large Pr(3+) ion displays a 2D layered structure with a binodal (4,4)-connected topology with the Schläfli symbol of (3(3)6(3))2, whereas compounds with small Ln(3+) ions feature a 3D framework constructed from carboxyl groups with a (5,6,8)-connected topology with the Schläfli symbol of (3(2)4(4)5(4))·(3(4)4(4)5(4)6(3))·(3(4)4(8)5(6)6(9)8). The luminescence and magnetic properties were investigated, and the results indicate that the H3L ligand can sensitize the lanthanide luminescence in compounds , and and makes a contribution to the antiferromagnetic interactions in compound or the uncertain magnetic interactions in compounds . Additionally, the thermal analyses suggest the high thermal stability of compounds .

  17. Synthesis and luminescence properties of a blue-emitting Sr3.5Y6.5O2(PO4)1.5SiO4(4.5) :Eu2+ phosphor.

    PubMed

    Xia, Zhiguo; Zhuang, Jiaqing

    2012-01-01

    A novel blue-emitting Sr3.5Y6.5O2(PO4)1.5SiO4(4.5) :Eu2+ phosphor was synthesized via a solid-state reaction. Powder X-ray diffraction (XRD) analysis demonstrated that the Sr3.5Y6.5O2(PO4)1.5(SiO4)4.5 host had a hexagonal crystal structure in the space group P6(3) /m and unit cell parameters a = 9.418 Å, c = 6.900 Å. The as-prepared phosphor showed a blue emission and all the main emission peaks were located at around 466 nm for different excitation wavelengths of 297, 333 and 391 nm. The temperature dependence of the photoluminescence property was investigated in the range 20-250 °C, and the emission intensity decreased to 71% of the initial value at room temperature on increasing the temperature to 150 °C. According to the classical theory of fluorescent thermal quenching, the activation energy (ΔE) for the thermal quenching luminescence of the as-prepared Sr3.45Y6.5O2(PO4)1.5(SiO4)4.5 :0.05Eu2+ phosphor was determined to be 0.20 eV.

  18. Interacting composite fermions: Nature of the 4/5, 5/7, 6/7, and 6/17 fractional quantum Hall states

    NASA Astrophysics Data System (ADS)

    Balram, Ajit C.

    2016-10-01

    Numerical studies by Wójs, Yi, and Quinn have suggested that an unconventional fractional quantum Hall effect is plausible at filling factors ν =1 /3 and 1/5, provided the interparticle interaction has an unusual form for which the energy of two fermions in the relative angular momentum three channel dominates. The interaction between composite fermions in the second Λ level (composite fermion analog of the electronic Landau level) satisfies this property, and recent studies have supported unconventional fractional quantum Hall effect of composite fermions at ν*=4 /3 and 5 /3 , which manifests as fractional quantum Hall effect of electrons at ν =4 /11 , 4/13, 5/13, and 5/17. I investigate in this article the nature of the fractional quantum Hall states at ν =4 /5 , 5/7, 6/17, and 6/7, which correspond to composite fermions at ν*=4 /3 , 5/3, and 6/5, and find that all these fractional quantum Hall states are conventional. The underlying reason is that the interaction between composite fermions depends substantially on both the number and the direction of the vortices attached to the electrons. I also study in detail the states with different spin polarizations at 6/17 and 6/7 and predict the critical Zeeman energies for the spin phase transitions between them. I calculate the excitation gaps at 4/5, 5/7, 6/7, and 6/17 and compare them against recent experiments.

  19. Temperature dependent structural, vibrational and magnetic properties of K3Gd5(PO4)6.

    PubMed

    Bevara, Samatha; Achary, S Nagabhusan; Mishra, Karuna Kara; Ravindran, T R; Sinha, Anil K; Sastry, P U; Tyagi, Avesh Kumar

    2017-02-22

    Herein we report the evolution of the crystal structure of K3Gd5(PO4)6 in the temperature range from 20 K to 1073 K, as observed from variable temperature X-ray diffraction and Raman spectroscopic studies. K3Gd5(PO4)6 has an open tunnel containing a three dimensional structure built by [Gd5(PO4)6](3-) ions which in turn are formed of PO4 tetrahedra and GdOn (n = 8 and 9) polyhedra. The empty tunnels in the structure are occupied by K(+) ions and maintain charge neutrality in the lattice. Evolution of unit cell parameters with temperature shows a systematic increase with temperature. The average axial thermal expansion coefficients between 20 K and 1073 K are: αa = 10.6 × 10(-6) K(-1), αb = 5.5 × 10(-6) K(-1) and αc = 16.4 × 10(-6) K(-1). The evolution of distortion indices of the various coordination polyhedra with temperature indicates a gradual decrease with increasing temperature, while those of Gd2O9 and K2O8 polyhedra show opposite trends. The overall anisotropy of the lattice thermal expansion is found to be controlled largely by the effect of temperature on GdOn polyhedra and their linkages. Temperature dependent Raman spectroscopic studies indicated that the intensities and wavenumbers of most of the Raman modes decrease continuously with increasing temperature. Anharmonic analyses of Raman modes indicated that the lattice, rigid translation and librational modes have larger contributions towards thermal expansion of K3Gd5(PO4)6 compared to high frequency internal modes. The temperature and field dependent magnetic measurements indicated no long range ordering down to 2 K and the observed effective magnetic moment per Gd(3+) ion and the Weiss constant are 7.91 μB and 0.38 K, respectively.

  20. Preparation of 3,3'-azobis(6-amino-1,2,4,5-tetrazine)

    DOEpatents

    Hiskey, Michael A.; Chavez, David E.; Naud, Darren

    2002-01-01

    The compound of the structure ##STR1## where a, b, c, d and e are 0 or 1 and a+b+c+d+e is from 0 to 5 is disclosed together with the species 3,3'-azobis(6-amino-1,2,4,5-tetrazine) and a process of preparing such compounds.

  1. 8 CFR 236.4 - Removal of S-5, S-6, and S-7 nonimmigrants.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 8 Aliens and Nationality 1 2011-01-01 2011-01-01 false Removal of S-5, S-6, and S-7 nonimmigrants... of Aliens Prior to Order of Removal § 236.4 Removal of S-5, S-6, and S-7 nonimmigrants. (a) Condition... section 101(a)(15)(S) of the Act, nonimmigrants in S classification must have executed Form I-854, Part...

  2. Conformational Changes in Inositol 1,3,4,5,6-Pentakisphosphate 2-Kinase upon Substrate Binding

    PubMed Central

    Baños-Sanz, José Ignacio; Sanz-Aparicio, Julia; Whitfield, Hayley; Hamilton, Chris; Brearley, Charles A.; González, Beatriz

    2012-01-01

    Inositol 1,3,4,5,6-pentakisphosphate 2-kinase (IP5 2-K) catalyzes the synthesis of inositol 1,2,3,4,5,6-hexakisphosphate from ATP and IP5. Inositol 1,2,3,4,5,6-hexakisphosphate is implicated in crucial processes such as mRNA export, DNA editing, and phosphorus storage in plants. We previously solved the first structure of an IP5 2-K, which shed light on aspects of substrate recognition. However, failure of IP5 2-K to crystallize in the absence of inositide prompted us to study putative conformational changes upon substrate binding. We have made mutations to residues on a region of the protein that produces a clasp over the active site. A W129A mutant allowed us to capture IP5 2-K in its different conformations by crystallography. Thus, the IP5 2-K apo-form structure displays an open conformation, whereas the nucleotide-bound form shows a half-closed conformation, in contrast to the inositide-bound form obtained previously in a closed conformation. Both nucleotide and inositide binding produce large conformational changes that can be understood as two rigid domain movements, although local changes were also observed. Changes in intrinsic fluorescence upon nucleotide and inositide binding are in agreement with the crystallographic findings. Our work suggests that the clasp might be involved in enzyme kinetics, with the N-terminal lobe being essential for inositide binding and subsequent conformational changes. We also show how IP5 2-K discriminates between inositol 1,3,4,5-tetrakisphosphate and 3,4,5,6-tetrakisphosphate enantiomers and that substrate preference can be manipulated by Arg130 mutation. Altogether, these results provide a framework for rational design of specific inhibitors with potential applications as biological tools for in vivo studies, which could assist in the identification of novel roles for IP5 2-K in mammals. PMID:22745128

  3. Feeding of [5,5-2H(2)]-1-desoxy-D-xylulose and [4,4,6,6,6-2H(5)]-mevalolactone to a geosmin-producing Streptomyces sp. and Fossombronia pusilla.

    PubMed

    Spiteller, Dieter; Jux, Andreas; Piel, Jörn; Boland, Wilhelm

    2002-12-01

    The biosynthesis of the trisnor sesquiterpenoid geosmin (4,8a-dimethyl-octahydro-naphthalen-4a-ol) (1) was investigated by feeding labeled [5,5-2H(2)]-1-desoxy-D-xylulose (11), [4,4,6,6,6-(2)H(5)]-mevalolactone (7) and [2,2-2H(2)]-mevalolactone (9) to Streptomyces sp. JP95 and the liverwort Fossombronia pusilla. The micro-organism produced geosmin via the 1-desoxy-D-xylulose pathway, whereas the liverwort exclusively utilized mevalolactone for terpenoid biosynthesis. Analysis of the labeling pattern in the resulting isotopomers of geosmin (1) by mass spectroscopy (EI/MS) revealed that geosmin is synthesized in both organisms by cyclization of farnesyl diphosphate to a germacradiene-type intermediate 4. Further transformations en route to geosmin (1) involve an oxidative dealkylation of an i-propyl substituent, 1,2-reduction of a resulting conjugated diene, and bicyclization of a germacatriene intermediate 13. The transformations largely resemble the biosynthesis of dehydrogeosmin (2) in cactus flowers but differ with respect to the regioselectivity of the side chain dealkylation and 1,2-reduction

  4. Mixed triorganobismuthines RAr2Bi [Ar = C6F5, 2,4,6-(C6F5)3C6H2] and hypervalent racemic Bi-chiral diorganobismuth(iii) bromides RArBiBr (Ar = C6F5, Mes, Ph) with the ligand R = 2-(Me2NCH2)C6H4. Influences of the organic substituent.

    PubMed

    Olaru, Marian; Nema, Mihai G; Soran, Albert; Breunig, Hans J; Silvestru, Cristian

    2016-06-21

    Triorganobismuthines R(C6F5)2Bi (1) and R[2,4,6-(C6F5)3C6H2]2Bi (2) [R = 2-(Me2NCH2)C6H4] were synthesized by reaction of RBiBr2 with C6F5MgBr and 2,4,6-(C6F5)3C6H2Li, respectively, in a 1 : 2 molar ratio. The Bi-chiral bromides R(C6F5)BiBr (3), R(Mes)BiBr (4), and R(Ph)BiBr (5) were obtained from RBiBr2 and C6F5MgBr, MesMgBr or PhMgBr, or from PhBiBr2 and RLi, in a 1 : 1 molar ratio. The molecular structures of 1-5 were determined by single-crystal X-ray diffraction and are discussed taking into account the chirality of the species. Supramolecular aspects in the solid state are presented. The solution behaviour of the title compounds, including dynamic aspects, are discussed on the basis of multinuclear ((1)H, (13)C, (19)F) NMR spectroscopy.

  5. 2,2,4,4,5,5-Hexakis(2,6-Diethylphenyl) pentastanna (1.1.1)Propellane: Characterization and Molecular Structure

    DTIC Science & Technology

    1989-05-24

    Thermolysis of hexakis(2,6-diethylphenyl)cyclotristannane in xylenes at 2 0 0d’C provides blue violet, crystalline 2 ,2 ,4 ,4 ,5,5-hexakis(2,6...and a structure with substantial singlet diradical character is proposed for 1. Solutions of 1 are intensely blue -violet in color with abscrption maxima...University Pittsburgh, PA 15213 Thermolysis of hexakis(2,6-diethylphenyl)cyclotristannane, 4, in xylenes at 200 0 C provides blue violet, crystalline

  6. 1,1'-Fc(4-C6H4CO2Et)2 and its unusual salt derivative with Z' = 5, catena-[Na+]2[1,1'-Fc(4-C6H4CO2-)2].0.6H2O [1,1'-Fc = (eta5-(C5H4)2Fe].

    PubMed

    Gallagher, John F; Alley, Steven; Brosnan, Marianne; Lough, Alan J

    2010-04-01

    The neutral diethyl 4,4'-(ferrocene-1,1'-diyl)dibenzoate, Fe[eta(5)-(C(5)H(4))(4-C(6)H(4)CO(2)Et)](2) (I), yields (II) (following base hydrolysis) as the unusual complex salt poly[disodium bis[diethyl 4,4'-(ferrocene-1,1'-diyl)dibenzoate] 0.6-hydrate] or [Na(+)](2)[Fe{eta(5)-(C(5)H(4))-4-C(6)H(4)CO(2)(-)}(2)].0.6H(2)O with Z' = 5. Compound (I) crystallizes in the triclinic system, space group P1, with two molecules having similar geometry in the asymmetric unit (Z' = 2). The salt complex (II) crystallizes in the orthorhombic system, space group Pbca, with the asymmetric unit comprising poly[decasodium pentakis[diethyl 4,4'-(ferrocene-1,1'-diyl)dibenzoate] trihydrate] or [Na(+)](10)[Fe{eta(5)-(C(5)H(4))-4-C(6)H(4)CO(2)(-)}(2)](5).3H(2)O. The five independent 1,1'-Fc[(4-C(6)H(4)CO(2))(-)](2) dianions stack in an offset ladder (stepped) arrangement with the ten benzoates mutually oriented cisoid towards and bonded to a central layer comprising the ten Na(+) ions and three water molecules [1,1'-Fc = eta(5)-(C(5)H(4))(2)Fe]. The five dianions differ in the cisoid orientations of their pendant benzoate groups, with four having their -C(6)H(4)- groups mutually oriented at interplanar angles from 0.6 (3) to 3.2 (3) degrees (as pi...pi stacked C(6) rings) and interacting principally with Na(+) ions. The fifth dianion is distorted and opens up to an unprecedented -C(6)H(4)- interplanar angle of 18.6 (3) degrees through bending of the two 4-C(6)H(4)CO(2) groups and with several ionic interactions involving the three water molecules (arranged as one-dimensional zigzag chains in the lattice). Overall packing comprises two-dimensional layers of Na(+) cations coordinated mainly by the carboxylate O atoms, and one-dimensional water chains. The non-polar Fc(C(6)H(4))(2) groups are arranged perpendicular to the layers and mutually interlock through a series of efficient C-H...pi stacking contacts in a herringbone fashion to produce an overall segregation of polar and non

  7. 11 CFR 100.5 - Political committee (2 U.S.C. 431 (4), (5), (6)).

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... delegate at 11 CFR 110.14(b)(1).) (6) Leadership PAC. Leadership PAC means a political committee that is... that leadership PAC does not include a political committee of a political party. (7) Lobbyist/Registrant PAC. See 11 CFR 104.22(a)(3). (f) A political committee is either an authorized committee or...

  8. 11 CFR 100.5 - Political committee (2 U.S.C. 431 (4), (5), (6)).

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... delegate at 11 CFR 110.14(b)(1).) (6) Leadership PAC. Leadership PAC means a political committee that is... that leadership PAC does not include a political committee of a political party. (7) Lobbyist/Registrant PAC. See 11 CFR 104.22(a)(3). (f) A political committee is either an authorized committee or...

  9. 11 CFR 100.5 - Political committee (2 U.S.C. 431 (4), (5), (6)).

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... delegate at 11 CFR 110.14(b)(1).) (6) Leadership PAC. Leadership PAC means a political committee that is... that leadership PAC does not include a political committee of a political party. (7) Lobbyist/Registrant PAC. See 11 CFR 104.22(a)(3). (f) A political committee is either an authorized committee or...

  10. 11 CFR 100.5 - Political committee (2 U.S.C. 431 (4), (5), (6)).

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... delegate at 11 CFR 110.14(b)(1).) (6) Leadership PAC. Leadership PAC means a political committee that is... that leadership PAC does not include a political committee of a political party. (7) Lobbyist/Registrant PAC. See 11 CFR 104.22(a)(3). (f) A political committee is either an authorized committee or...

  11. Synthesis of Substituted 2,3,5,6-tetraarylbenzo(1,2-b:5,4-b')difurans

    NASA Technical Reports Server (NTRS)

    Abdul-Aziz, Mahmoud; Auping, Judith V.; Meador, Michael A.

    1995-01-01

    A series of substituted 2,3,5,6-tetraarylbenzo(l,2-b:5,4-b')difurans 1 was synthesized. This synthesis is based upon the photocyclization of 2,5-dibenzoylresorcinol dibenzyl ethers to the corresponding tetrahydrobenzo(1,2-b:5,4-b')difurans. Treatment of the photoproducts with methanesulfonyl chloride in pyridine afforded 1 in overall yields ranging from 30-72%. A number of these compounds have high fluorescence quantum yields (of phi(sub f) = 0.76-0.90), and their fluorescence spectra exhibit large solvatochromic shifts. These compounds may be suitable for use as fluorescent probes.

  12. Crystal structure of 5-(5,6-di-hydro-benzo[4,5]imidazo[1,2-c]quinazolin-6-yl)-2-meth-oxy-phenol.

    PubMed

    Adam, Farook; Arafath, Md Azharul; Rosenani, A Haque; Razali, Mohd R

    2015-12-01

    In the mol-ecule of the title compound, C21H17N3O2, the 5,6-di-hydro-benzimidazo[1,2-c]quinazoline moiety is disordered over two orientations about a pseudo-mirror plane, with a refined occupancy ratio of 0.863 (2):0.137 (2). The dihedral angles formed by the benzimidazole ring system and the benzene ring of the quinazoline group are 14.28 (5) and 4.7 (3)° for the major and minor disorder components, respectively. An intra-molecular O-H⋯O hydrogen bond is present. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, forming chains running parallel to [10-1].

  13. Phosphatidylinositol 4,5-bisphosphate (PIP(2)) controls magnesium gatekeeper TRPM6 activity.

    PubMed

    Xie, Jia; Sun, Baonan; Du, Jianyang; Yang, Wenzhong; Chen, Hsiang-Chin; Overton, Jeffrey D; Runnels, Loren W; Yue, Lixia

    2011-01-01

    TRPM6 is crucial for human Mg2+ homeostasis as patients carrying TRPM6 mutations develop hypomagnesemia and secondary hypocalcemia (HSH). However, the activation mechanism of TRPM6 has remained unknown. Here we demonstrate that phosphatidylinositol-4,5-bisphophate (PIP2) controls TRPM6 activation and Mg2+ influx. Stimulation of PLC-coupled M1-receptors to deplete PIP2 potently inactivates TRPM6. Translocation of over-expressed 5-phosphatase to cell membrane to specifically hydrolyze PIP2 also completely inhibits TRPM6. Moreover, depolarization-induced-activation of the voltage-sensitive-phosphatase (Ci-VSP) simultaneously depletes PIP2 and inhibits TRPM6. PLC-activation induced PIP2-depletion not only inhibits TRPM6, but also abolishes TRPM6-mediated Mg2+ influx.Furthermore, neutralization of basic residues in the TRP domain leads to nonfunctional or dysfunctional mutants with reduced activity by PIP2, suggesting that they are likely to participate in interactions with PIP2.Our data indicate that PIP2 is required for TRPM6 channel function; hydrolysis of PIP2 by PLC-coupled hormones/agonists may constitute an important pathway for TRPM6 gating, and perhaps Mg2+ homeostasis.

  14. Preparation of 1,3,5-triamo-2,4,6-trinitrobenzene of submicron particle size

    DOEpatents

    Rigdon, Lester P.; Moody, Gordon L.; McGuire, Raymond R.

    2001-05-01

    A method is disclosed for the preparation of very small particle size, relatively pure 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Particles of TATB prepared according to the disclosed method are of submicron size and have a surface area in the range from about 3.8 to 27 square meters per gram.

  15. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene of submicron particle size

    DOEpatents

    Rigdon, Lester P.; Moody, Gordon L.; McGuire, Raymond R.

    2001-01-01

    A method is disclosed for the preparation of very small particle size, relatively pure 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Particles of TATB prepared according to the disclosed method are of submicron size and have a surface area in the range from about 3.8 to 27 square meters per gram.

  16. Strand I: Physical Health. Sensory Perception. Health Curriculum Materials Grades 4, 5, 6.

    ERIC Educational Resources Information Center

    New York State Education Dept., Albany. Bureau of Elementary Curriculum Development.

    GRADES OR AGES: Grades 4, 5, and 6. SUBJECT MATTER: Sensory perceptions, the organs involved, and eye and hearing care. ORGANIZATION AND PHYSICAL APPEARANCE: The guide is divided into six different sectional steps organized around a gradual, ascending understanding of the sense organs. OBJECTIVES AND ACTIVITIES: The material is divided into…

  17. Proton Relaxation in 1, 3, 5-Triamino-2, 4, 6-Trinitrobenzene (TATB).

    DTIC Science & Technology

    1980-06-16

    AD-AO? 209 NAVAL RESEARCH LAB WASHINGTON DC F/G 7/4 PROTON RELAXATION IN 1. 3, 5-TRIAMINO-2, 4. 6-TRINITROBENZENE C-ETC(Ul~JUN A0 A N GARROWAY , H A...TATB) 1 April - 31 September 1979 S. PERFORMING ORG. REPORT NUMBER 7. AUTHOR(a) S. CONTRACT OR GRANT NUMBER(@) A.N. Garroway and H.A. Resing DE-AP-03

  18. A toxicological study of 5,6,7,8 tetrafluoro- 1,4-benzodioxin

    SciTech Connect

    London, J.E.

    1988-05-01

    The acute oral LD/sub 50/ values for 5,6,7,8 tetrafluro-1,4 benzodioxin for mice and rats are less than 5 gkg. According to classical guidelines, the material is considered slightly toxic in both species. The sensitization study in the guinea pig did not show the material to have potential sensitizing properties. Skin application studies on the rabbit demonstrated that it was cutaneously mildly irritating. This material was very mildly irritating in the rabbit eye application studies. 4 refs., 2 tabs.

  19. Photometry of Scattered Disk Objects at 3.6 and 4.5 μm

    NASA Astrophysics Data System (ADS)

    Melton, Chad A.; Emery, Joshua P.; Pinilla-Alonso, Noemi; Mommert, Michael; Lejoly, Cassandra; Trilling, David E.

    2016-10-01

    Scattered disk objects (SDO) are some of the most intriguing of the estimated 100,000 icy bodies located in the outer Solar System. SDOs have been gravitationally disturbed and scattered by the orbital migration of Neptune. The surface compositions of these objects provide a window into formation conditions and dynamics of the outer Solar System. Characterization of volatiles and organic materials, in particular, provide important constraints on formation conditions and subsequent surface processing of these objects. We measured fluxes of 38 SDOs at 3.6 and 4.5 μm using the Infrared Array Camera (IRAC) aboard the NASA Spitzer Space Telescope in order to characterize volatiles, silicates, and complex organics on their surfaces. Albedos calculated from these fluxes are combined with broadband albedos from ground-based observations at shorter wavelengths (spanning 0.55 - 2.22 μm) to provide spectrophotometry from 0.5 to 4.5 μm. Much of those ground-based data are from previously published literature. However, we have also conducted new ground-based Y, J, H, K observations of several of the targets. Sizes and visible geometric albedos, which are required to convert IRAC fluxes to geometric albedos, were extracted from published literature when available and computed from absolute magnitudes otherwise. Data were available to construct complete 0.55 to 4.5 μm spectrophotometric curves for 14 SDOs and partial curves for the remaining 24 SDOs. The resulting spectrophotometry of these 38 SDOs indicates a wide range of surface compositions. Several of the SDOs we observed show red visible and near-infrared spectral slopes and strong absorptions at 3.6 and 4.5 μm. These absorption features suggest the presence of complex organics. Other SDOs appear red as well, but show only moderate absorptions at 3.6 and 4.5 μm. Moderate absorption features at these wavelengths may indicate a mixture of H2O ice and refractory material on the surface. Finally, some objects show no

  20. Spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB

    DOEpatents

    Harris, Betty W.

    1986-01-01

    A simple, sensitive and specific spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB, is described. Upon the application of the composition of matter of the present invention to samples containing in excess of 0.1 mg of this explosive, a bright orange color results. Interfering species such as TNT and Tetryl can be removed by first treating the sample with a solvent which does not dissolve much of the TATB, but readily dissolves these explosives.

  1. Spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB

    DOEpatents

    Harris, B.W.

    1984-11-29

    A simple, sensitive and specific spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB, is described. Upon the application of the composition of matter of the subject invention to samples containing in excess of 0.1 mg of this explosive, a bright orange color results. Interfering species such as TNT and Tetryl can be removed by first treating the sample with a solvent which does not dissolve the TATB, but readily dissolves these interfering explosives.

  2. Nqrs Data for C10H5F6IO4 (Subst. No. 1206)

    NASA Astrophysics Data System (ADS)

    Chihara, H.; Nakamura, N.

    This document is part of Subvolume A `Substances Containing Ag … C10H15' of Volume 48 `Nuclear Quadrupole Resonance Spectroscopy Data' of Landolt-Börnstein - Group III `Condensed Matter'. It contains an extract of Section `3.2 Data tables' of the Chapter `3 Nuclear quadrupole resonance data' providing the NQRS data for C10H5F6IO4 (Subst. No. 1206)

  3. Synthesis, molecular docking and biological evaluation of novel 6-(4-(4-aminophenylsulfonyl)phenylamino)-5H-benzo[a]phenothiazin-5-one derivatives

    NASA Astrophysics Data System (ADS)

    Ravichandiran, Palanisamy; Athinarayanan, Jegan; Premnath, Dhanaraj; Periasamy, Vaiyapuri Subbarayan; Alshatwi, Ali A.; Vasanthkumar, Samuel

    2015-03-01

    A novel series of 6-(4-(4-aminophenylsulfonyl)phenylamino)-5H-benzo[a]phenothiazin-5-one derivatives have been synthesized and examined for their in vitro antibacterial activity against a panel of Gram-positive and Gram-negative bacteria. Among these, N-(4-(4-(5-oxo-5H-benzo[a]phenothiazin-6-ylamino)phenylsulfonyl)phenyl)-3,5-bis(trifluoromethyl)benzamide (3n) (0.4 μg/mL) and 4-ethyl-N-(4-(4-(5-oxo-5H-benzo[a]phenothiazin-6-ylamino)phenylsulfonyl)phenyl)benzamide (3l) (0.6 μg/mL) systems exhibited a potent inhibitory activity against Gram-positive organism Bacillus subtilis, when compare to the other synthesized compounds. Sparfloxacin (9.76 μg/mL), Norfloxacin (no activity) were employed as the standard drugs. An evaluation of the cytotoxicity of the title compounds (1, 2, 3a-n) revealed that they displayed low toxicity (26-115 mg/L) against cervical cancer cell line (SiHa). The results of these studies suggest that, phenothiazin-5-one derivatives are interesting binding agents for the development of new Gram-positive and Gram-negative antibacterial agents. To understand the interactions with protein receptors, docking simulation was done with crystal structures of B.subtilis (YmaH) and histone deacetylase (HDAC8) to determine the probable binding conformation.

  4. New 1-(3-nitrophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepines: synthesis and computational study.

    PubMed

    Kosychova, Lidija; Karalius, Antanas; Staniulytė, Zita; Sirutkaitis, Romualdas Aleksas; Palaima, Algirdas; Laurynėnas, Audrius; Anusevičius, Žilvinas

    2015-03-26

    Triazole derivatives constitute an important group of heterocyclic compounds have have been the subject of extensive study in the recent past. These compounds have shown a wide range of biological and pharmacological activities. In this work, new fused tricyclic 1-(3-nitrophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]-benzodiazepines have been synthesized by the thermal cyclization of N'-(2,3-dihydro-1H-1,5-benzodiazepin-4-yl)-3-nitrobenzohydrazides. After screening ethanol, toluene and 1-butanol as solvents, butanol-1 was found to be the best choice for the cyclization reaction in order to obtain the highest yields of tricyclic derivatives. The chemical structures of the synthesized compounds were elucidated by the analysis of their IR, 1H- and 13C-NMR spectral data. For tentative rationalization of the reaction processes, the global and local reactivity indices of certain compounds, taking part in the reaction pathway, were assessed by means of quantum mechanical calculations using the conceptual density functional theory (DFT) approach. This work could be useful for the synthesis of new heterocyclic compounds bearing a fused triazole ring.

  5. Selective solid-phase microextraction of explosives using fibers coated with the La (III) complex of p-di (4,4,5,5,6,6,6-hepafluoro-1,3-hexanediony) benzene

    SciTech Connect

    Harvey, Scott D.

    2008-12-12

    This research demonstrates enhanced capture of explosives on polydimethylsiloxane (PDMS) solid-phase microextraction (SPME) fibers coated with a metal beta-diketonate polymer, [La(III) complex of p-di(4,4,5,5,6,6,6-heptafluoro-1,3-hexanedionyl)benzene, La(dihed)], compared to PDMS control fibers. SPME sampling was performed in an explosives bunker where the concentration of 2,4,6-trinitrotoluene (TNT) was estimated at less than 3 parts-per-trillion (v/v). Analysis by gas chromatography/mass spectrometry showed an approximate ten-fold enhancement in the quantity of 2,4-dinitrotoluene captured on La(dihed) over the control fiber. La(dihed) sampling also resulted in a strong signal for TNT, whereas this explosive was well below the detection limit (1 pg on fiber) on the control fiber.

  6. Gas Phase Chromatography of some Group 4, 5, and 6 Halides

    SciTech Connect

    Sylwester, Eric Robert

    1998-10-01

    Gas phase chromatography using The Heavy Element Volatility Instrument (HEVI) and the On Line Gas Apparatus (OLGA III) was used to determine volatilities of ZrBr4, HfBr4, RfBr4, NbBr5, TaOBr3, HaCl5, WBr6, FrBr, and BiBr3. Short-lived isotopes of Zr, Hf, Rf, Nb, Ta, Ha, W, and Bi were produced via compound nucleus reactions at the 88-Inch Cyclotron at Lawrence Berkeley National Laboratory and transported to the experimental apparatus using a He gas transport system. The isotopes were halogenated, separated from the other reaction products, and their volatilities determined by isothermal gas phase chromatography. Adsorption Enthalpy (ΔHa) values for these compounds were calculated using a Monte Carlo simulation program modeling the gas phase chromatography column. All bromides showed lower volatility than molecules of similar molecular structures formed as chlorides, but followed similar trends by central element. Tantalum was observed to form the oxybromide, analogous to the formation of the oxychloride under the same conditions. For the group 4 elements, the following order in volatility and ΔHa was observed: RfBr4 > ZrBr4 > HfBr4. The ΔHa values determined for the group 4, 5, and 6 halides are in general agreement with other experimental data and theoretical predictions. Preliminary experiments were performed on Me-bromides. A new measurement of the half-life of 261Rf was performed. 261Rf was produced via the 248Cm(18O, 5n) reaction and observed with a half-life of 74-6+7 seconds, in excellent agreement with the previous measurement of 78-6+11 seconds. We recommend a new half-life of 75±7 seconds for 261Rf based on these two measurements. Preliminary studies in transforming HEVI from an isothermal (constant

  7. Novel magnetism of Ir5+(5d4) Ions in the double perovskite Sr2YIrO6.

    PubMed

    Cao, G; Qi, T F; Li, L; Terzic, J; Yuan, S J; DeLong, L E; Murthy, G; Kaul, R K

    2014-02-07

    We synthesize and study single crystals of a new double-perovskite Sr2YIrO6. Despite two strongly unfavorable conditions for magnetic order, namely, pentavalent Ir5+(5d4) ions which are anticipated to have Jeff=0 singlet ground states in the strong spin-orbit coupling (SOC) limit and geometric frustration in a face-centered cubic structure formed by the Ir5+ ions, we observe this iridate to undergo a novel magnetic transition at temperatures below 1.3 K. We provide compelling experimental and theoretical evidence that the origin of magnetism is in an unusual interplay between strong noncubic crystal fields, local exchange interactions, and "intermediate-strength" SOC. Sr2YIrO6 provides a rare example of the failed dominance of SOC in the iridates.

  8. A High-Resolution Study of the IGM at 5 < z < 6.4

    NASA Astrophysics Data System (ADS)

    Becker, G. D.; Sargent, W. L. W.; Rauch, M.; Simcoe, R. A.

    2005-12-01

    The complete Lyman-alpha absorption seen in the spectra of z > 6 quasars suggest that the reionization of the IGM may have completed as late as z = 6.2. However, this late reionization scenario remains controversial due in part to studies of galaxy luminosity functions, which favor a highly-ionized IGM out to z > 6.5. In order to improve our understanding of the IGM at these redshifts, we have acquired Keck/HIRES spectra of nine quasars at 4.8 < z < 6.4. These are the first high-resolution spectra ever taken at z > 4.6, and are providing the first detailed look at the very high-redshift IGM. We will present the first results from this data set, highlighting the evolution of the Lyman-alpha forest and the quasar proximity regions. The high-resolution data also reveal an overabundance of O I systems at z > 6 towards SDSS J1148+5251. These O I absorbers may represent the last pockets of neutral gas to be reionized at z ˜ 6. Alternatively, they may be caused by enriched galaxy halos physically similar to those observed at lower redshift. For these systems we are able to measure accurate column densities of O I, C II, and Si II. The relative abundances are consistent with the yields of ordinary Type II supernovae, with at most ˜ 30% of the silicon contributed by very massive stars. GDB and WLWS have been supported by the NSF through grants AST 99-00733 and AST 02-06067. MR has been supported by the NSF under grant AST 00-98492. RAS has been supported by the MIT Pappalardo Fellowship program.

  9. Synthesis and antitubercular activity of novel 4-substituted imidazolyl-2,6-dimethyl-N3,N5-bisaryl-1,4-dihydropyridine-3,5-dicarboxamides.

    PubMed

    Fassihi, Afshin; Azadpour, Zahra; Delbari, Neda; Saghaie, Lotfollah; Memarian, Hamid R; Sabet, Razieh; Alborzi, Abdolvahab; Miri, Ramin; Pourabbas, Bahman; Mardaneh, Jalal; Mousavi, Pegah; Moeinifard, Behzad; Sadeghi-Aliabadi, Hojjat

    2009-08-01

    A series of 4-substituted imidazolyl-2,6-dimethyl-N(3),N(5)-bisaryl-1,4-dihydropyridine-3,5-dicarboxamides were prepared. They were screened as antitubercular agents against Mycobacterium tuberculosis H(37)Rv. Minimum inhibitory concentrations (MICs) were determined using agar proportion method. Compound 3i with 1-benzyl-2-methylthio-1H-imidazole-5-yl substituent at C-4 position and 4'-chloromophenyl group at C-3 and C-5 positions of the 1,4-dihydropyridine ring was the most potent one among the tested compounds. It was as potent as rifampicin against M. tuberculosis H(37)RV. Compound 3l also was an active antitubercular agent with the same substituent as compound 3i at the C-4 position and 3'-pyridyl group at C-3 and C-5 positions of the 1,4-dihydropyridine ring.

  10. ELOVL4 protein preferentially elongates 20:5n3 to very long chain PUFAs over 20:4n6 and 22:6n3[S

    PubMed Central

    Yu, Man; Benham, Aaron; Logan, Sreemathi; Brush, R. Steven; Mandal, Md Nawajes A.; Anderson, Robert E.; Agbaga, Martin-Paul

    2012-01-01

    We hypothesized that reduction/loss of very long chain PUFAs (VLC-PUFAs) due to mutations in the ELOngase of very long chain fatty acid-4 (ELOVL4) protein contributes to retinal degeneration in autosomal dominant Stargardt-like macular dystrophy (STGD3) and age-related macular degeneration; hence, increasing VLC-PUFA in the retina of these patients could provide some therapeutic benefits. Thus, we tested the efficiency of elongation of C20-C22 PUFA by the ELOVL4 protein to determine which substrates are the best precursors for biosynthesis of VLC-PUFA. The ELOVL4 protein was expressed in pheochromocytoma cells, while green fluorescent protein-expressing and nontransduced cells served as controls. The cells were treated with 20:5n3, 22:6n3, and 20:4n6, either individually or in equal combinations. Both transduced and control cells internalized and elongated the supplemented FAs to C22-C26 precursors. Only ELOVL4-expressing cells synthesized C28-C38 VLC-PUFA from these precursors. In general, 20:5n3 was more efficiently elongated to VLC-PUFA in the ELOVL4-expressing cells, regardless of whether it was in combination with 22:6n3 or with 20:4n6. In each FA treatment group, C34 and C36 VLC-PUFAs were the predominant VLC-PUFAs in the ELOVL4-expressing cells. In summary, 20:5n3, followed by 20:4n6, seems to be the best precursor for boosting the synthesis of VLC-PUFA by ELOVL4 protein. PMID:22158834

  11. Neutron diffraction studies on magnetic properties of Ca5Ni4V6O24

    NASA Astrophysics Data System (ADS)

    Sharma, Shivani; Singh, Kiran; Lalla, N. P.; Suard, E.; Simon, Ch.

    2017-01-01

    The temperature dependent neutron powder diffraction (NPD) and magnetization measurements of vanadium based garnet Ca5Ni4V6O24 (CNVO) have been performed to explore its crystal and magnetic structures. The magnetization results illustrate two magnetic anomalies at 7 and 4 K. The Rietveld analysis of room temperature x-ray diffraction and NPD data confirms its Ia-3d crystal structure. The temperature dependent NPD shows the emergence of magnetic reflections below 7 K whose intensity keeps on increasing with decreasing temperature down to 1.5 K. The crystal structure remains cubic down to 1.5 K. Rietveld analysis reveals that below 7 K, the Ni moments in CNVO undergo a commensurate collinear A-type antiferromagnetic ordering with propagation vector k=(0,0,0) and the per site ordered moment of Ni2+ is 1.69±0.05 μB. Absence of any additional magnetic or nuclear reflections below 4 K confirms that the nuclear and magnetic structures remain invariant across the 4 K magnetic anomaly.

  12. 1,1',4,5-tetrahydrotrispiro[1,3,2-diazaphosphole-2,2'-[1,3,5,2,4,6]triazatriphosphinine-4',6''-dibenzo[d,f][1,3,2]dioxaphosphepine-6',6'''-dibenzo[d,f][1,3,2]dioxaphosphepine

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The title compound 1,1',4,5-tetrahydrotrispiro[1,3,2-diazaphosphole-2,2'-[1,3,5,2,4,6]triazatriphosphinine-4',6''-dibenzo[d,f][1,3,2]dioxaphosphepine-6',6'''-dibenzo[d,f][1,3,2]dioxaphosphepine], C26H22N5O4P3, at 100°K has monoclinic (P21/c) symmetry and is achieved in a two step synthesis that does...

  13. Photophysics of poly(2,3,4,5,6-pentafluoro styrene) film

    NASA Technical Reports Server (NTRS)

    O'Connor, Donald B.; Scott, Gary W.; Coulter, Daniel R.; Miskowski, Vincent M.; Yavrouian, Andre

    1990-01-01

    The temperature-dependent steady-state emission, emission polarization anisotropy, and fluorescence-kinetics of poly(2,3,4,5,6-pentafluoro styrene) film are reported. Two interconverting excited-state conformations of the chromophore have been identified. The fluorescence of the higher energy conformation results from excitation on the red edge of the polymer absorption band at temperatures below 180 K. The energy barrier for conversion of the high energy conformer to the lower energy conformer is estimated to be E/hc = 27 + or - 7/cm. Electronic energy migration is not evident in this polymer.

  14. Total cross sections of electron scattering by C4H8O, C5H10O2, C6H5F, C6H5Cl, C6F5Cl, C6H4(CHO)F and C4H8O2 at 30-5000 eV

    NASA Astrophysics Data System (ADS)

    Shi, D. H.; Liu, Y. F.; Ma, H.; Yu, B. H.; Sun, J. F.; Zhu, Z. L.

    2008-08-01

    Total cross sections for electron scattering by large molecules C4H8O, C5H10O2, C6H5F, C6H5Cl, C6F5Cl, C6H4(CHO)F and C4H8O2 are calculated at the Hartree-Fork level using the modified additivity rule approach. The modified additivity rule approach, which was proposed by Shi et al. [Eur. Phys. J. D 45, 253 (2007); Nucl. Instrum. Meth. B 254, 205 (2007)], takes into consideration that the contributions of the geometric shielding effect vary with the energy of the incident electrons, the target’s molecular dimension and the atomic and electronic numbers of the molecule. The present calculations cover the collision energies ranging from 30 to 5000 eV. The quantitative total cross sections are compared with those obtained by experiments and other theories. Good agreement is obtained even at energies of several tens of eV. It shows that the modified additivity rule approach is applicable to calculate the total cross sections of electron scattering by so large molecules at intermediate and high energies, especially above 100 eV. The total cross sections for electron scattering by the C4H8O2 molecule are predicted although no experimental and theoretical data are available for comparison over the present energy region.

  15. A novel one-pot pseudo-five-component synthesis of 4,5,6,7-tetrahydro-1H-1,4-diazepine-5-carboxamide derivatives.

    PubMed

    Shaabani, Ahmad; Maleki, Ali; Mofakham, Hamid; Moghimi-Rad, Jafar

    2008-05-16

    A novel one-pot pseudo-five-component synthesis of 4,5,6,7-tetrahydro-1 H-1,4-diazepine-5-carboxamide derivatives starting from simple and readily available inputs including 2,3-diaminomaleonitrile, a cyclic or acyclic ketone, an isocyanide, and water in the presence of a catalytic amount of p-toluenesulfonic acid in aqueous medium at ambient temperature in high yields is described.

  16. A Versatile Synthesis of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)

    SciTech Connect

    Mitchell, A R; Pagoria, P F; Schmidt, R D; Coburn, M D; Lee, G S; Hsu, P C

    2006-04-06

    A safe and versatile synthesis of high-purity 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) based on vicarious nucleophilic substitution (VNS) chemistry has now been achieved. The starting material can be selected from a variety of inexpensive nitroarenes obtained from commercial suppliers (4-nitroaniline, picric acid) or U.S. stockpiles (ammonium picrate, TNT). The use of picric acid and ammonium picrate (Explosive D) is preferred as both compounds are directly converted to picramide in the presence of ammonium salts (diammonium hydrogen phosphate, ammonium carbamate) in sulfolane at elevated temperature. The picramide resulting from this process is directly converted to TATB using an optimized VNS reaction employing inexpensive hydroxylamine as the nucleophilic aminating reagent. A crucial element in our synthesis is a novel and efficient purification of TATB.

  17. 2-Methyl-sulfanyl-5,6-dihydro-2H-1,3-dithiolo[4,5-b][1,4]dioxin-2-ium tetra-fluoro-borate.

    PubMed

    Zhou, Guoquan; Chen, Xinzhi

    2012-04-01

    The title compound, C(6)H(7)O(2)S(3) (+)·BF(4) (-), consists of a planar 2-thioxo-1,3-dithiol-4,5-yl unit [maximum deviation from the ring plane = 0.020 (3) Å], with an ethyl-enedi-oxy group fused at the 4,5-positions; the ethyl-enedi-oxy C atoms are disordered over two positions with site-occupancy factors of 0.5. The 1,4-dioxine ring has a twist-chair conformation. Weak cation-anion S⋯F inter-actions [3.022 (4)-3.095 (4) Å] and an S⋯O [3.247 (4) Å] inter-action are present.

  18. 6-Butyryl-5-hy­droxy-4-phenyl­seselin

    PubMed Central

    Aree, Thammarat; Tip-pyang, Santi; Sowanthip, Preecha

    2010-01-01

    In the title coumarin compound (systematic name: 6-butyryl-5-hy­droxy-8,8-dimethyl-4-phenyl-2H,8H-benzo[1,2-b;3,4-b′]dipyran-2-one), C24H22O5, also known as mammea A/AC cyclo D, the chromene and pyran rings are almost coplanar with a maximum deviation from the mean plane of 0.295 (2) Å. The attached phenyl group is inclined at 53.49 (8)° with respect to the chromene ring. The mol­ecular structure is stabilized by an intra­molecular O—H⋯O hydrogen bond. In the crystal, mol­ecules are linked into sheets parallel to (101) by inter­molecular C—H⋯O hydrogen bonds. Adjacent sheets are sustained by inter­molecular C—H⋯π and π–π [centroid–centroid distance = 4.471 (2) Å] inter­actions. PMID:21588783

  19. Structure cristalline de type alluaudite KNa5Mn3(MoO4)6

    PubMed Central

    Bouzidi, Chahira; Frigui, Wafa; Zid, Mohamed Faouzi

    2015-01-01

    The new phase potassium penta­sodium trimanganese hexa­kis(molybdate), KNa5Mn3Mo6O24, has been synthesized using solid-state methods. The structure is composed of M 2O10 (M = Mn, Na) dimers and MoO4 tetra­hedra (point group symmetry 2) sharing corners and forming layers parallel to (100), which are linked via common corners of another type of MO4 tetra­hedra, forming a three-dimensional structure with two types of large channels along [001] in which two types of Na+ cations (one with site symmetry 2, one with -1) and K+ cations (site symmetry 2, half-occupation) are located. Mn2+ and the third type of Na+ cations are located at the same site M with occupancies of 0.75 and 0.25, respectively. A comparative structural description is provided between the structure of the title compound and those of the related phases Cu1.35Fe3(PO4)3 and NaAgFeMn2(PO4)3. PMID:25705454

  20. Molecular docking studies of (X-methylphenyl)-5-nitro-6-amino-3-pyridinecarboxmide (X=2,3,4,5,6) as potential inhibitors for Alzheimer's disease

    NASA Astrophysics Data System (ADS)

    Premkumar, S.; Asath, R. Mohamed; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin

    2016-05-01

    An insilico and density functional theory (DFT) calculations were carried out for (X-methylphenyl)-5-nitro-6-amino-3-pyridinecarboxmide (X-MPNAPC),{X=2,3,4,5,6} to evaluate the potential inhibitors for Alzheimer's disease. The molecular structure of 2-MPNAPC, 3-MPNAPC, 4-MPNAPC, 5-MPNAPC and 6-MPNAPC molecules was optimized by the DFT/B3LYP method with cc-pVTZ basis set using the Gaussian 09 program. The inhibitory nature of the molecules against enzyme acetylcholinesterase (AChE) catalyzes was evaluated by molecular docking studies. The molecular docking parameters such as binding energy, inhibition constant and intermolecular energy were calculated by the AutoDock 4.0 software. The higher binding energy, intermolecular energy and lower inhibition constant values suggested that the 2-MPNAPC molecule has higher inhibitory nature against the AChE catalyzes, which confirm that the 2-MPNAPC molecule is a potential inhibitor for the Alzheimer's disease. The molecular reactivity was also studied by the frontier molecular orbitals analysis.

  1. Failure to induce mutations in Chinese hamster V79 cells and WB rat liver cells by the polybrominated biphenyls, Firemaster BP-6, 2,2',4,4',5,5'-hexabromobiphenyl, 3,3',4,4',5,5'-hexabromobiphenyl, and 3,3',4,4'-tetrabromobiphenyl.

    PubMed

    Kavanagh, T J; Rubinstein, C; Liu, P L; Chang, C C; Trosko, J E; Sleight, S D

    1985-06-15

    Firemaster BP-6 (FM), a mixture of polybrominated biphenyls (PBB), and the congeners 2,2',4,4',5,5'-hexabromobiphenyl (2,4,5-HBB), 3,3',4,4',5,5'-hexabromobiphenyl (3,4,5-HBB), and 3,3',4,4'-tetrabromobiphenyl (3,4-TBB) were tested for their ability to induce mutations in mammalian cells in culture. A rat liver microsome-mediated (S 15) Chinese hamster V79 cell mutation assay was used to test the mutagenicity of PBB and 3,4-TBB. V79 cells and WB rat liver cells were used to detect the mutagenicity of 2,4,5-HBB and 3,4,5-HBB. No mutagenic effects were detected at the dose levels tested. The possibility that these compounds promote liver neoplasms via a nongenotoxic mechanism is discussed.

  2. Rules for pluralization in African American English: Evidence from 4-, 5-, and 6-year-olds

    NASA Astrophysics Data System (ADS)

    Trent-Brown, Sonja A.

    2005-09-01

    This study investigated the African American English (AAE) forms produced by 4-, 5-, and 6-year-old children when pluralizing words ending in final consonant clusters. Participants were 105 child and 45 adult speakers of AAE. Speakers provided verbal responses to pictures of cartoon-like creatures with nonsense word names. Responses were recorded and presented to experienced listeners for language set and singular versus plural judgments. An acoustical analysis was conducted for comparison to the perceptual findings. Results suggest that although [s] inflection is nonobligatory in AAE, there are many instances in which it does occur. Variation in plural forms across final consonant clusters is discussed as well as other markers for pluralization in the absence of the [s] morpheme.

  3. 4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo[5.5.0.05,903,11]dodecane Synthesis

    NASA Astrophysics Data System (ADS)

    Maksimowski, Paweł; Gołofit, Tomasz

    2013-07-01

    4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo[5.5.0.05,903,11]dodecane (TEX) was obtained by nitrolysis of 1,4-diformyl-2,3,5,6-tetrahydroxypiperazine reaction using a mixture of fuming nitric acid and concentrated sulfuric acid. The optimal process temperature was 54-56°C. The yield of the synthesis depends inter alia on the rate the reactants are introduced into the reaction medium and on the time of conditioning of the reaction mixture. A maximal yield of ca. 40% was achieved at the reactant addition time of 2 h and conditioning time of 2 h. None of the other nitrating mixtures examined proved superior to the conventional nitrating mixture. The product was examined by high-performance liquid chromatography (HPLC), nuclear magnetic resonance (NMR), Fourier transform infrared (FTIR), and differential scanning calorimetry (DSC) techniques and the results are reported.

  4. Synthesis of 3-amino-6-methyl-5-ethoxycarbonyl-4,7-dihydrothieno(2,3-b)pyridine derivatives

    SciTech Connect

    Krauze, A.A.; Liepin'sh, E.E.; Pelcher, Yu.E.; Dubur, G.Ya.

    1987-07-01

    The alkylation of piperidinium salts of substituted 1,4-dihydropyridine-2-thiols with chloroacetonitrile or iodoacetamide gave 2-cyanomethylthio- and 2-carbamoylmethylthio-substituted 6-methyl-4-acryl(pyridyl)-5-ethoxycarbonyl-3-cyano-1,4-dihydropyridines, which undergo intramolecular cyclization in basic media to give 3-amino-6-methyl-4-aryl(pyridyl)-5-ethoxycarbonyl-2-cyano(carbamoyl)-4,7-dihydrothieno(2,3-b)pyridines.

  5. Synthesis, structural, optical and thermal studies on 3, 5-diethyl-2, 6-di (4-fluorophenyl)-4-oxopiperidinium chloride

    NASA Astrophysics Data System (ADS)

    Yuvaraj, V.; NizamMohideen, M.; Arockia doss, M.; Rajarajan, G.; Savithiri, S.; Murugakoothan, P.

    2017-02-01

    A new organic compound 3, 5-diethyl-2, 6-di (4-fluorophenyl)-4-oxopiperidinium chloride (DFOC) was synthesized and its crystal was grown from ethanolic solution adopting the slow evaporation solution growth technique. The structure of the grown crystal was analyzed by single crystal X-ray diffraction study. The compound crystallizes in the orthorhombic system with space group Pnma. 1H and 13C Fourier transform nuclear magnetic resonance spectra of DFOC were recorded to elucidate its molecular structure. UV-vis-NIR spectral study showed that the grown crystal is transparent in the entire visible region with the lower cut-off wavelength of 269 nm. The thermal stability of DFOC was studied by thermogravimetric and differential thermal (TG-DTA) analyses.

  6. Synthesis, structural, optical and thermal studies on 3,5-diethyl-2, 6-di (4-methoxyphenyl)-4-oxopiperidinium chloride

    NASA Astrophysics Data System (ADS)

    Yuvaraj, V.; Jauhar, RO. MU.; NizamMohideen, M.; Rajarajan, G.; Arockiadoss, M.; Savithiri, S.; Murugakoothan, P.

    2016-11-01

    A new organic compound 3, 5-diethyl-2, 6-di(4-methoxyphenyl)-4-oxopiperidinium chloride (DMOC) was synthesized and its crystals were grown from an ethanolic solution adopting slow evaporation solution growth technique. The structure of the grown crystal was analyzed by single crystal X-ray diffraction study. The compound crystallizes in the orthorhombic system with space group Pnma. 1H and 13C Fourier transform nuclear magnetic resonance spectra of DMOC were recorded to elucidate its molecular structure. UV-vis-NIR spectral study showed that the grown crystal is transparent in the entire visible region. The thermal stability of DMOC was studied by thermogravimetric and differential thermal (TG-DTA) analyses.

  7. Spectroscopic studies and structure of 3-methoxy-2 -[(2,4,4,6,6-pentachloro-1,3,5,2{lambda}{sup 5},4{lambda}{sup 5},6{lambda}{sup 5}-triazatriphosphin-2-yl)oxy] benzaldehyde

    SciTech Connect

    Oezay, H.; Yildiz, M.; Uenver, H.; Durlu, T. N.

    2013-01-15

    The compound called 3-methoxy-2- [(2,4,4,6,6-pentachloro-1,3,5,2{lambda}{sup 5},4{lambda}{sup 5},6{lambda}{sup 5}-triazatriphosphin-2-yl)oxy] benzaldehyde has been synthesized from the reaction of 2-hydroxy-3-methoxybenzaldehyde with hexachlorocyclotriphosphazene. It has been characterized by elemental analysis, MS, IR, {sup 1}H NMR, {sup 13}C NMR, {sup 31}P NMR and UV-visible spectroscopic techniques. The structure of the title compound has been determind by X-ray analysis. Crystals are orthorhombic, space group P2{sub 1}2{sub 1}2{sub 1}, Z = 4, a = 7.705(1), b = 12.624(1), c = 17.825(2) A, R{sub 1} = 0.0390 and wR{sub 2} = 0.1074 [I > 2{sigma}(I)], respectively.

  8. Synthesis of myo-inositol 1,3,4,5,6-pentakisphosphate from inositol phosphates generated by receptor activation.

    PubMed Central

    Stephens, L R; Hawkins, P T; Barker, C J; Downes, C P

    1988-01-01

    myo-[3H]Inositol 1,3,4,5,6-pentakisphosphate can be made from myo-[3H]inositol 1,4,5-trisphosphate in a rat brain homogenate or soluble fraction. Although D-myo-inositol 3,4,5,6-tetrakisphosphate can be phosphorylated by a soluble rat brain enzyme to give myo-inositol 1,3,4,5,6-pentakisphosphate, it is not an intermediate in the pathway from myo-inositol 1,4,5-trisphosphate. The intermediates in the above pathway are myo-inositol 1,3,4,5-tetrakisphosphate, myo-inositol 1,3,4-trisphosphate and myo-inositol 1,3,4,6-tetrakisphosphate [Shears, Parry, Tang, Irvine, Michell & Kirk (1987) Biochem. J. 246, 139-147; Balla, Guillemette, Baukal & Catt (1987) J. Biol. Chem. 262, 9952-9955], and it is catalysed by soluble kinase activities of similar anion-exchange mobility and Mr value. Compounds with chromatographic and chemical properties consistent with the structures myo-inositol 1,3,4,5-tetrakisphosphate, myo-inositol 1,3,4,6-tetrakisphosphate and myo-inositol 3,4,5,6-tetrakisphosphate are present in avian erythrocytes, human 1321 N1 astrocytoma cells and primary-cultured murine bone-marrow-derived macrophages. The amounts of these inositol tetrakisphosphates rise upon muscarinic cholinergic stimulation of the astrocytoma cells or stimulation of macrophages with platelet-activating factor. PMID:2845930

  9. Studies of the vestibulo-ocular reflex on STS 4, 5 and 6

    NASA Technical Reports Server (NTRS)

    Thornton, William E.; Pool, Sam L.; Moore, Thomas P.; Uri, John J.

    1988-01-01

    The vestibulo-ocular reflex (VOR) may be altered by weightlessness. Since this reflex plays a large role in visual stabilization, it was important to document any changes caused by space flight. This is a report on findings on STS-4 through 6 and is part of a larger study of neurosensory adaptation done on STS-4 through 8. Voluntary horizontal head oscillations at 1/3 Hz with amplitude of 30 deg right and left of center were recorded by a potentiometer and compared to eye position recorded by electroculography under the following conditions: eyes open, head fixed, tracking horizontal targets switched 0, 15, and 30 degrees right and left (optokinetic reflex - OKR - and calibration); eyes open and fixed on static external target with oscillation, (vestibulo ocular reflex, eyes closed - VOR EC); eyes open and wearing opaque goggles with target fixed in imagination (vestibulo-ocular reflex, eyes shaded - VOR ES); and eyes open and fixed on a head synchronized target with head oscillation (VOR suppression). No significant changes were found in voluntary head oscillation frequency or amplitude in those with (n=5), and without (n=3), space motion sickness (SMS), with phase of flight or test condition. Variations in head oscillation were too small to have produced detectable changes in test results.

  10. Performance appraisal of VAS radiometry for GOES-4, -5 and -6

    NASA Technical Reports Server (NTRS)

    Chesters, D.; Robinson, W. D.

    1983-01-01

    The first three VISSR Atmospheric Sounders (VAS) were launched on GOES-4, -5, and -6 in 1980, 1981 and 1983. Postlaunch radiometric performance is assessed for noise, biases, registration and reliability, with special attention to calibration and problems in the data processing chain. The postlaunch performance of the VAS radiometer meets its prelaunch design specifications, particularly those related to image formation and noise reduction. The best instrument is carried on GOES-5, currently operational as GOES-EAST. Single sample noise is lower than expected, especially for the small longwave and large shortwave detectors. Detector to detector offsets are correctable to within the resolution limits of the instrument. Truncation, zero point and droop errors are insignificant. Absolute calibration errors, estimated from HIRS and from radiation transfer calculations, indicate moderate, but stable biases. Relative calibration errors from scanline to scanline are noticeable, but meet sounding requirements for temporarily and spatially averaged sounding fields of view. The VAS instrument is a potentially useful radiometer for mesoscale sounding operations. Image quality is very good. Soundings derived from quality controlled data meet prelaunch requirements when calculated with noise and bias resistant algorithms.

  11. New Pyrazolo[1',5':1,6]pyrimido[4,5-d]pyridazin-4(3H)-ones Fluoroderivatives as Human A1 Adenosine Receptor Ligands.

    PubMed

    Graziano, Alessia; Giovannoni, Maria Paola; Cilibrizzi, Agostino; Crocetti, Letizia; Piaz, Vittorio Dal; Vergelli, Claudia; Trincavelli, Maria Letizia; Martini, Claudia; Giacomelli, Chiara

    2012-09-01

    In this paper we report the synthesis and biological evaluation of a new series of pyrazolo[1',5':1,6]pyrimido[4,5-d]pyridazin-4(3H)-ones as human A1 adenosine receptor ligands. The tricyclic scaffold was modified at position 6 and 9 by introducing small alkyl chains and substituted phenyls. The most interesting compounds showed Ki for A1 in the submicromolar range (0.105-0.244 µM) and the most interesting term (compound 4c) combined an appreciable affinity for A1 (Ki = 0.132 µM) with a good selectivity toward A2A (43% inhibition at 10 µM) and A3 (46% inhibition at 10 µM).

  12. Supramolecular hydrogen-bonded 1D arrangement in the crystals of 2,4-diamino-6-benzyl-1,3,5-triazine and 2,4-diamino-6-(4‧-methylbenzyl)-1,3,5-triazine

    NASA Astrophysics Data System (ADS)

    Janczak, Jan; Kubiak, Ryszard

    2009-02-01

    Two crystals of triazine derivatives, 2,4-diamino-6-benzyl-1,3,5-triazine ( 1) and 2,4-diamino-6-(4'-methylbenzyl)-1,3,5-triazine ( 2), are synthesised by a direct reaction of cyanoguanidine with the respective cyanocompounds. The IR spectra of the compounds are very similar. In the crystals the molecules are interconnected by N sbnd H⋯N hydrogen bonds forming one-dimensional hydrogen bonded polymer in 1 and three-dimensional hydrogen bonded network in 2. The arrangement of molecules in the crystal of 1 is denser than in 2 due to the π-π interactions between the π-clouds of the aromatic triazine rings that are absent in the crystal of 2. The geometries of the molecules in the crystals have been compared with those obtained by ab-initio molecular orbital calculated results that represent the geometries of molecules in the gas-phase.

  13. Vasodilation effect of 2-benzyl-5-hydroxy-6-methoxy-3, 4-dihydroisoquinolin-1-one.

    PubMed

    Xu, Wei-Qi; Xiong, Zhi-Zheng; Chen, Ting-Ting; Gao, Xiao-Yan; Yu, Hang; Zhang, San-Qi; Cao, Yong-Xiao

    2012-08-01

    A 2-Benzyl-5-hydroxy-6-methoxy-3, 4-dihydroisoquinolin-1-one (ZC2) is a newly synthesized isoquinolinone compound. Its effect on vasodilation was evaluated in the present study. Isometric tension of rat artery rings was recorded by a sensitive myography system in vitro. The results showed that ZC2 relaxed rat mesenteric arteries pre-contracted by KCl, phenylephrine and 9, 11- dideoxy- 11α, 9α-epoxymethano-prostaglandin F2α (U46619), and abdominal aorta pre-contracted by KCl in a concentration-dependent manner. The ZC2-induced vasodilation was not affected by an endothelium denudation. ZC2 rightwards shifted the concentration-contraction curves, induced by KCl, phenylephrine, and 5-hydroxytryptamine (5-HT) in a non-parallel manner, which suggests that the vasodilation effects are most likely via voltage-dependent calcium channel (VDCC) and receptor-operated calcium channel (ROCC). Moreover, in Ca(2+)-free medium, ZC2 concentration-dependently depressed the vasoconstrictions induced by phenylephrine and CaCl(2), and decreased a contractile response induced by caffeine, which indicates a role of extracellular Ca(2+) influx inhibition through VDCC and ROCC, and intracellular Ca(2+) release from Ca(2+) store via the ryanodine receptors. Glibenclamide did not affect the vasodilation induced by ZC2, suggesting that ATP sensitive potassium channel is not involved in the vasodilation. The results indicate that ZC2 induces vasodilation by inhibiting the VDCC and ROCC, and receptormediated Ca(2+) influx and release. The inhibition of intracellular Ca(2+) release may be mediated via the ryanodine receptors.

  14. Software Design Document Vehicle Simulation CSCI (5). Volume 3, Sections 2.5.4 - 2.6.18.12.1

    DTIC Science & Technology

    1991-06-01

    vec sub Section 2.6.2.65 vec mag3 /simnet/common/include/global/sim macros.h zero qet-new velocities Section 2.5.12.29.3 f mat copy Section 2.6.2.12.1...Section 2.1.2.2.3.1.1 vehicle place Section 2.5.19.1.2 v_mag Macro defined in /simnet/releasesrclibsrc/include/dyn state.h mag3 Macro defined in

  15. 3-Amino-2-carbamoyl-4,6-diphenyl-4,5- and -4,7-dihydrothieno-(2,3-b)pyridines

    SciTech Connect

    Krauze, A.A.; Liepin'sh, E.E.; Dubur, G.Ya.

    1987-10-01

    The treatment of piperidinium salts of 3-cyano-1,4-dihydropyridine-2-thiols with alkyl halides leads to 2-alkylthio-3-cyano-1,4-dihydropyridines. The authors have shown that alkylation of the piperidinium salt of 4,6-diphenyl-3-cyano-1,4-dihydropyridine-2-thiol with iodoacetamide gives carbamoylmethylthio derivative II, which, by the action of an equimolar amount of a base with heating to 50-60/sup 0/C, gives a mixture of 3-amino-2-carbamoyl-4,6-diphenyl-4,7-dihydrothieno(2,3-b)pyridine and 3-amino-2-carbamoyl-4,6-diphenyl-4,5-dihydrothieno(2,3-b)-pyridine in a ratio of 1:1. In the presence of excess base the principal product is IV. It was established by PMR spectroscopy that dihydropyridine II initially undergoes cyclization to 4,7-dihydrothienopyridine III, which then undergoes isomerization to 4,5-dihydrothienopyridine IV. Acidification of a solution of IV in d/sub 6/-DMSO gives rise to reverse isomerization.

  16. Photophysical Properties of a 1,2,3,4,5,6-Hexasubstituted Fullerene Derivative

    PubMed Central

    Chin, Khin K.; Chuang, Shih-Ching; Hernandez, Billy; Selke, Matthias; Foote, Christopher S.

    2008-01-01

    The photophysical properties of a novel 1,2,3,4,5,6-hexasusbstituted fullerene derivative (1) are examined in this study. In addition to the ground state absorption spectrum of 1 we report its triplet-triplet absorption spectrum and molar extinction coefficient (ΔεT-T), as well as the triplet quantum yield (ΦT), lifetime (τT), and energy (ET). The saturation of a single six-member ring on the fullerene cage results in significant changes in the triplet state properties as compared to that of pristine C60. The triplet-triplet absorption spectrum shows a hypsochromic shift in long wavelength absorption and both the triplet state lifetime and triplet quantum yield are decreased. The triplet energy was found to be similar to that of C60. In addition, the quantum yield (ΦΔ) of singlet oxygen generated by 1 was calculated and is found to be significantly less than in the case of C60. PMID:17181318

  17. Expression of Spgatae, the Strongylocentrotus purpuratus ortholog of vertebrate GATA4/5/6 factors.

    PubMed

    Lee, Pei Yun; Davidson, Eric H

    2004-12-01

    Spgatae is the sea urchin ortholog of the vertebrate gata4/5/6 genes, as confirmed by phylogenetic analysis. The accumulation of Spgatae transcripts during embryonic development and the spatial pattern of expression are reported here. Expression was first detected in the 15 h blastula. The number of Spgatae RNA molecules increases steadily during blastula stages, with expression peaking during gastrulation. After gastrulation is complete, the level of expression decreases until the end of embryogenesis. Whole mount in situ hybridization showed that Spgatae transcripts were first detected in a ring of prospective mesoderm cells in the vegetal plate. Spgatae expression then expands to include the entire vegetal plate at the mesenchyme blastula stage. During gastrulation Spgatae is expressed at the blastopore, and at prism stage strongly in the hindgut and midgut but not foregut, and also in mesoderm cells at the tip of the archenteron. Towards the end of embryogenesis, expression in the hindgut decreases. The terminal pattern of expression is in midgut plus coelomic pouches.

  18. Sonochemical synthesis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

    SciTech Connect

    Lee, Kien-Yin

    1996-05-01

    The synthesis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from trichlorotrinitrobenzene (TCTNB) in toluene and ammonium hydroxide solution under the influence of ultrasonic waves was investigated. When the two-phase reaction mixture was irradiated with high intensity ultrasound at ambient temperature, fine-particle TATB (FP-TATB) was produced. This sonochemically produced TATB powder is lemon color in appearance and was analyzed to have the same explosive properties as reported in the literature. That is, it is insensitive to impact stimuli, and thermally stable. The median particle diameter of FP-TATB was calculated to be around 14 {mu}m, and the powder can be pressed to a density of 1.82 g/cm{sup 3} without a binder. The amination process is simple and requires neither the monitoring of the ammonia gas pressure nor the controlling of the reaction temperature during amination reaction, and we anticipate no problem in large scale production of FP-TATB.

  19. Syntheses and structures of Sc2Nb(4–x)Sn5, YNb6Sn6, and ErNb6Sn5: exploratory studies in ternary rare-earth niobium stannides.

    PubMed

    Yue, Cheng-Yang; Lei, Xiao-Wu

    2012-02-20

    Three new rare-earth (RE) niobium stannides, namely, Sc(2)Nb(4-x)Sn(5) (x = 0.37, 0.52), YNb(6)Sn(6), and ErNb(6)Sn(5), have been obtained by reacting the mixture of corresponding pure elements at high temperature and structurally characterized by single-crystal X-ray diffraction studies. Sc(2)Nb(4-x)Sn(5) crystallizes in the orthorhombic space group Ibam (No. 72) and belongs to the V(6)Si(5) type. Its structure features a three-dimensional (3D) network composed of two-dimensionally (2D) corrugated [Nb(2)Sn(2)] and [Nb(2)Sn(3)] layers interconnected via Nb-Sn bonds, forming one type of one-dimensional (1D) narrow tunnels along the c axis occupied by Sc atoms. YNb(6)Sn(6) crystallizes in the hexagonal space group P6/mmm (No. 191) and adopts the HfFe(6)Ge(6) type, and ErNb(6)Sn(5) crystallizes in the trigonal space group R3m (No. 166) and belongs to the LiFe(6)Ge(5) type. Their structures both feature 3D networks based on 2D [Nb(3)Sn], [Sn(2)], and [RESn(2)] layers (RE = Y, Er). In YNb(6)Sn(6), one type of [Nb(3)Sn] layer is interconnected by [Sn(2)] and [YSn(2)] layers via Nb-Sn bonds to form a 3D network. However, in ErNb(6)Sn(5), two types of [Nb(3)Sn] layers are interlinked by [Sn(2)] and [ErSn(2)] layers via Nb-Sn bonds into a 3D framework. Electronic structure calculations and magnetic property measurements for "Sc(2)Nb(4)Sn(5)" and YNb(6)Sn(6) indicate that both compounds show semimetallic and temperature-independent diamagnetic behavior.

  20. Ca2+ sensitization in idiopathic dilated human myocardium. Differential in vitro effects of (+)-(5-methyl-6-phenyl)-1,3,5,6-tetrahydro-3,6-methano-1,5-benzodiazoci ne-2,4-dione, a novel purely Ca2+sensitizing agent, and (+)-5-(1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl)-6-meth yl-3, 6-dihydro-2H-1,3,4-thiadiazin-2-one on skinned fibres and isolated ventricular strips.

    PubMed

    Herzig, J W; Chiesi, M; Depersin, H; Grüninger, S; Hasenfuss, G; Kubalek, R; Leutert, T; Pieske, B; Pioch, K; Wenk, P; Holubarsch, C

    1996-06-01

    (+)-(5-Methyl-6-phenyl)-1,3,5,6-tetrahydro-3,6-methano-1, 5-benzodiazocine-2,4-dione (CAS 165755-40-8, CGP 48506) is a novel Ca2+ sensitizing agent devoid of any other positive inotropic mechanism, particularly phosphodiesterase (PDE) III inhibition. 5-(1-(3,4-Dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl)-6-met hyl-3, 6-dihydro-2H-1,3,4-thiadiazin-2-one (CAS 120223-04-3, EMD 53998) is a PDE III inhibitor with a Ca2+ sensitizing activity residing in its (+)-enantiomer, EMD 57033 (CAS 147527-31-9). In skinned fibres and electrically stimulated left ventricular strips from idiopathic dilated human hearts, New York Heart Association (NYHA) class IV, the Ca2+ sensitizing and inotropic effects of the benzodiazocine CGP 48506 and the thiadiazinones EMD 53998 or EMD 57033 were compared. Both CGP 48506 and EMD 53998 induce a left shift of the Ca2+ activation curve of force towards lower Ca2+ concentrations in skinned fibres, which indicates Ca2+ sensitization. Only EMD 53998, but not CGP 48506, increases skinned fibre force at both minimum (resting) and maximally activating Ca2+ concentrations. This is taken as an argument for a principal difference in the mechanisms of the Ca2+ sensitizing actions of the two compounds. CGP 48506 is shown not to influence the amplitude of the Ca2+ transient in rat cardiomyocytes. On the other hand, both CGP 48506 and EMD 57033 show comparable, though quantitatively different, positive inotropic effects in electrically stimulated left ventricular strip preparations. It is unclear whether the PDE III inhibitory component of the profile of actions of EMD 57033 may play a role in preventing the increase in diastolic tension as expected from the skinned fibre experiments. It is noteworthy that both Ca2+ sensitizing agents act as positive inotropic compounds in the end-stage failing human heart where other inotropic agents like beta 1-adrenergic agonists or PDE inhibitors have been described to fail.

  1. Synthesis, Molecular Structure, and Reactivity of the Tetranuclear Complex [NBu(4)](2)[Pd(4)(&mgr;-PPh(2))(2)(&mgr;-Cl)(4)(C(6)F(5))(4)]. Molecular Structure of [Pd(2)(&mgr;-PPh(2))(C(6)F(5))(2)(bipy)(2)]ClO(4).C(6)H(14).

    PubMed

    Alonso, Ester; Forniés, Juan; Fortuño, Consuelo; Martín, Antonio; Rosair, Georgina M.; Welch, Alan J.

    1997-09-24

    Anionic tetranuclear complexes with the molecular formula [NBu(4)](2)[Pd(4)(&mgr;-PPh(2))(2)(&mgr;-X)(4)(C(6)F(5))(4)] [X = Cl (1), Br (2)] were obtained by reaction of [NBu(4)](2)[Pd(2)(&mgr;-PPh(2))(2)(C(6)F(5))(4)] and PdCl(2) (or K(2)[PdCl(4)]) in acetone, followed by reaction with KBr for 2. The reactions of 1 with neutral monodentate (L) or bidentate (L-L) ligands afford the dinuclear derivatives [Pd(2)(&mgr;-PPh(2))(&mgr;-Cl)(C(6)F(5))(2)L(2)] [L = PPh(3) (3), py (4)] or [Pd(2)(&mgr;-PPh(2))(C(6)F(5))(2)(L-L)(2)](n)() [n = 1-, L-L = acac (6); n = 1+, L-L = bipy (7) or phen (8)]. The structures of complexes 1 and 7 were determined by single-crystal X-ray diffraction studies. The bis(acetone) solvate of complex 1, [NBu(4)](2)[Pd(4)(&mgr;-PPh(2))(2)(&mgr;-Cl)(4)(C(6)F(5))(4)].2C(3)H(6)O, crystallizes in the monoclinic system, space group P2(1)/c, with a = 11.679(5) Å, b = 16.552(7) Å, c = 23.868(8) Å, beta = 101.10(3) degrees, V = 4527.6(15) Å(3), and Z = 2. The central core of the anion has the shape of a rectangle with the four Pd atoms in the corners. The hexane solvate of complex 7, [Pd(2)(&mgr;-PPh(2))(C(6)F(5))(2)(bipy)(2)][ClO(4)].C(6)H(14), crystallizes in the monoclinic system, space group P2(1)/n, with a = 16.214(3) Å, b = 10.311(2) Å, c = 28.380(6) Å, beta = 100.82(3) degrees, V = 4660(2) Å(3), and Z = 4. In both complexes, the long Pd.Pd distances (>3.1 Å) clearly point to the absence of any Pd-Pd interaction.

  2. Agriculture in Iowa: Curriculum Guide for Grades 4-5-6.

    ERIC Educational Resources Information Center

    Everett, Susan F.; And Others

    A resource/curriculum guide developed for teachers of grades 4-6 is intended to help Iowa students learn about agriculture in Iowa: its importance as the state's major industry, its role as a source of employment and careers, and its role in meeting basic human needs for nutrition, clothing, and shelter. The guide recommends that, wherever…

  3. Do Animals Have Rights? Teacher's Packet (for 4th, 5th, & 6th Grades).

    ERIC Educational Resources Information Center

    Sammut-Tovar, Dorothy; Sturla, Kim

    Activities in this unit are designed to sensitize students in grades 4-6 to the needs of animals and to the injustices many species suffer. The lessons focus on inhumane acts such as the use of steel-jaw traps, dogfighting, hunting, keeping exotic pets in captivity, using animals in entertainment, habitat destruction, factory farming, and animal…

  4. Living Lightly in the City. An Environmental Education Curriculum for Grades 4, 5, and 6.

    ERIC Educational Resources Information Center

    O'Conner, Maura; McGlauflin, Kathy

    This curriculum provides grade 4-6 urban children with hands-on activities that will build their understanding of and concern for their environment. The urban environment is viewed, not as a negative, non-wilderness place; but as a place where people can learn to have an influence on their surroundings. The curriculum consists of 11 units written…

  5. Development and Implementation of Computerized Monitoring System in Mathematics Grades 4, 5, 6.

    ERIC Educational Resources Information Center

    Fournier, Raymond H.

    A computerized monitoring system was developed for grades 4-6. Objectives and corresponding test items were stored on computer. Instructors selected objectives for each monitoring period. Stdents were tested frequently using interchangeable forms of tests covering these objectives. Tests were computer scored and interpreted by teachers. These…

  6. Ethyl 5-oxo-4-phenyl-5,6-di­hydro-4H-1,3,4-oxadiazine-2-carboxyl­ate

    PubMed Central

    Shubakara, K.; Chandra; Srikantamurthy, N.; Mahendra, M.; Umesha, K. B.

    2014-01-01

    The asymmetric unit of title compound, C12H12N2O4, consists of two independent mol­ecules. In each mol­ecule, the oxadiazine ring has a flattened envelope conformation with the methyl­ene C atom as the flap atom, and the eth­oxy­carbonyl unit is in a syn-periplanar conformation with respect to the oxadiazine ring as indicated by O—C—C=O torsion angles of 1.9 (4) and 2.5 (4)°. The dihedral angles between the mean plane of the oxadiazine ring and the phenyl ring are 80.07 (13) and 42.98 (14)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds and stacked in a double-column along the a-axis direction. PMID:24940244

  7. Zincoberaunite, ZnFe3+ 5(PO4)4(OH)56H2O, a new mineral from the Hagendorf South pegmatite, Germany

    NASA Astrophysics Data System (ADS)

    Chukanov, Nikita V.; Pekov, Igor V.; Grey, Ian E.; Price, Jason R.; Britvin, Sergey N.; Krzhizhanovskaya, Maria G.; Kampf, Anthony R.; Dünkel, Bernhard; Keck, Erich; Belakovskiy, Dmitry I.; MacRae, Colin M.

    2016-11-01

    The new mineral zincoberaunite, ideally ZnFe3+ 5(PO4)4(OH)5·6H2O, the Zn analogue of beraunite, is found in the Hagendorf South granitic pegmatite, Hagendorf, Bavaria, Germany, in two associations: (1) with potassium feldspar, quartz, jungite, phosphophyllite and mitridatite (the holotype) and (2) with flurlite, plimerite, Zn-bearing beraunite, schoonerite, parascholzite/scholzite, robertsite and altered phosphophyllite (the cotype). Zincoberaunite occurs as radial or randomly oriented aggregates of flexible fibers up to 1.5 mm long and up to 3 μm thick. D calc is 2.92 g/cm3 for the holotype and 2.94 g/cm3 for the cotype. Zincoberaunite is optically biaxial (-), α = 1.745(5), β = 1.760(5), γ = 1.770(5), 2V meas = 80(5)°. Chemical composition of the holotype (electron probe microanalyser; H2O by gas chromatography of ignition products) is: MgO 0.28 wt%, CaO 0.47 wt%, ZnO 7.36 wt%, Al2O3 0.88 wt%, Fe2O3 42.42 wt%, P2O5 31.63 wt%, H2O 16.2 wt%, total 101.1 wt%. The empirical formula calculated on the basis of 27 oxygen atoms per formula unit is (Zn0.83Ca0.08Mg0.06)∑0.97(Fe3+ 4.88Al0.16)∑5.04(PO4)4.09(OH)4.78 · 5.86H2O. Zincoberaunite is monoclinic, space group C2/c; refined unit cell parameters (for the holotype at room temperature and the cotype at 100 K, respectively) are: a 20.837(2) and 20.836(4), b 5.1624(4) and 5.148(1), c 19.250(1) and 19.228(4) Å, β 93.252(5) and 93.21(3)°, V 2067.3(3) and 2059.2(7) Å3, Z = 4. The crystal structure of the holotype specimen has been refined by the Rietveld method (R p = 0.30 %; R B = 0.18 %) whereas the structure of the cotype has been solved from the single crystal data and refined to R 1 = 0.056 based on 1900 unique reflections with I > 2σ(I). The strongest reflections of the powder X-ray diffraction pattern of the holotype specimen [(d, Å) (I, %) (hkl)] are: 10.37 (100) (200), 9.58 (32) (002), 7.24 (26) (20-2), 4.817 (22) (111), 4.409 (13) (112), 3.483 (14) (11-4, 600), 3.431 (14) (404), 3.194 (15) (006, 31-4

  8. Effects of 5-acetyl(carbamoyl)-6-methylsulfanyl-1,4-dihydropyridine-5-carbonitriles on rat liver mitochondrial function.

    PubMed

    Fernandes, Maria A S; Santos, Maria S; Moreno, António J M; Chernova, Laura; Krauze, Aivars; Duburs, Gunars; Vicente, Joaquim A F

    2009-10-01

    It is increasingly recognised that mitochondria are potential targets to pharmacological and toxicological actions of membrane-active agents, including some 1,4-dihydropyridines derivatives (DHPs). The 5-acetyl(carbamoyl)-6-methylsulfanyl-1,4-dihydropyridine-5-carbonitriles (OSI-1146, OSI-3701, OSI-3761, and OSI-9642) is a new group of DHPs with minor differences on the molecular structure. It has also been shown that OSI-1146 displays cardiovascular, antioxidant, and antiradical activities, whereas OSI-3701 and OSI-3761 display hepatoprotective activity. Due to their protective properties, this group of DHPs may be potentially useful for the treatment of several pathological processes, including those associated with oxidative stress. However, the cellular targets for their pharmacological actions have not been investigated. The presented study, using isolated rat liver mitochondria was designed to investigate if mitochondria are a cellular target for the pharmacological and/or toxicological actions of these new group of DHPs. We studied the direct influence of these DHPs on rat liver mitochondrial function [bioenergetics, membrane permeability transition (MPT), and oxidative stress]. It was shown that OSI-1146, OSI-3761, and OSI-9642, in the concentration range of up to 200 microM, interfered with mitochondrial bioenergetics by affecting complexes I and II of the mitochondrial respiratory chain, the ATPase activity, and mitochondrial inner membrane permeability to protons. However, the effects of OSI-1146 were higher than those of OSI-3761 and OSI-9642. The remaining compound, OSI-3701, had no effect on the bioenergetic parameters tested. All the compounds increased the susceptibility of mitochondria to MPT, but, OSI-3701, not affecting the bioenergetic parameters, was the most potent. Moreover, all the compounds protected mitochondria against lipid peroxidation induced by the oxidant pair ADP/Fe(2+), but OSI-1146 was also the most potent. In conclusion, our

  9. Landsat-4 and Landsat-5 thematic mapper band 6 historical performance and calibration

    USGS Publications Warehouse

    Barsi, J.A.; Chander, G.; Markham, B.L.; Higgs, N.; ,

    2005-01-01

    Launched in 1982 and 1984 respectively, the Landsat-4 and -5 Thematic Mappers (TM) are the backbone of an extensive archive of moderate resolution Earth imagery. However, these sensors and their data products were not subjected to the type of intensive monitoring that has been part of the Landsat-7 system since its launch in 1999. With Landsat-4's 11 year and Landsat-5's 20+ year data record, there is a need to understand the historical behavior of the instruments in order to verify the scientific integrity of the archive and processed products. Performance indicators of the Landsat-4 and -5 thermal bands have recently been extracted from a processing system database allowing for a more complete study of thermal band characteristics and calibration than was previously possible. The database records responses to the internal calibration system, instrument temperatures and applied gains and offsets for each band for every scene processed through the National Landsat Archive Production System (NLAPS). Analysis of this database has allowed for greater understanding of the calibration and improvement in the processing system. This paper will cover the trends in the Landsat-4 and -5 thermal bands, the effect of the changes seen in the trends, and how these trends affect the use of the thermal data.

  10. Design, Synthesis and Biological Evaluation of 6-(2,6-Dichloro-3,5-dimethoxyphenyl)-4-substituted-1H-indazoles as Potent Fibroblast Growth Factor Receptor Inhibitors.

    PubMed

    Zhang, Zhen; Zhao, Dongmei; Dai, Yang; Cheng, Maosheng; Geng, Meiyu; Shen, Jingkang; Ma, Yuchi; Ai, Jing; Xiong, Bing

    2016-10-23

    Tyrosine kinase fibroblast growth factor receptor (FGFR), which is aberrant in various cancer types, is a promising target for cancer therapy. Here we reported the design, synthesis, and biological evaluation of a new series of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-4-substituted-1H-indazole derivatives as potent FGFR inhibitors. The compound 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-phenyl-1H-indazole-4-carboxamide (10a) was identified as a potent FGFR1 inhibitor, with good enzymatic inhibition. Further structure-based optimization revealed that 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-(4-methylpiperazin-1-yl)phenyl)-1H-indazole-4-carboxamide (13a) is the most potent FGFR1 inhibitor in this series, with an enzyme inhibitory activity IC50 value of about 30.2 nM.

  11. High-spin intermediates of the photolysis of 2,4,6-triazido-3-chloro-5-fluoropyridine

    PubMed Central

    Korchagin, Denis V; Neuhaus, Patrik; Sander, Wolfram

    2013-01-01

    Summary In contrast to theoretical expectations, the photolysis of 2,4,6-triazido-3-chloro-5-fluoropyridine in argon at 5 K gives rise to EPR peaks of just two triplet mononitrenes, two quintet dinitrenes, and a septet trinitrene. EPR spectral simulations in combination with DFT calculations show that observable nitrenes can be assigned to triplet 2,4-diazido-3-chloro-5-fluoropyridyl-6-nitrene (D T = 1.026 cm−1, E T = 0), triplet 2,6-diazido-3-chloro-5-fluoropyridyl-4-nitrene (D T = 1.122 cm−1, E T = 0.0018 cm−1), quintet 4-azido-3-chloro-5-fluoropyridyl-2,6-dinitrene (D Q = 0.215 cm−1, E Q = 0.0545 cm−1), quintet 2-azido-3-chloro-5-fluoropyridyl-4,6-dinitrene (D Q = 0.209 cm−1, E Q = 0.039 cm−1) and septet 3-chloro-5-fluoropyridyl-2,4,6-trinitrene (D S = −0.1021 cm−1, E S = −0.0034 cm−1). Preferential photodissociation of the azido groups located in ortho-positions to the fluorine atom of pyridines is associated with strong π-conjugation of these groups with the pyridine ring. On photoexcitation, such azido groups are more efficiently involved in reorganization of the molecular electronic system and more easily adopt geometries of the locally excited predissociation states. PMID:23766785

  12. Stability of Behavioral and Emotional Problems over 6 Years in Children Ages 4 to 5 or 6 to 7 at Time 1

    ERIC Educational Resources Information Center

    Bilancia, Sarah D.; Rescorla, Leslie

    2010-01-01

    This study tests the hypothesis that 6-year longitudinal stability of behavioral and emotional problems would be greater for children ages 6 to 7 than for those ages 4 to 5 at Time 1. Six-year outcome data for a nationally representative sample of 4- to 7-year-olds (N = 733) were used to examine longitudinal stability of internalizing,…

  13. Substituent effects on the regioselectivity of the Paternò-Büchi reaction of 5- or/and 6-methyl substituted uracils with 4,4'-disubstituted benzophenones.

    PubMed

    Kong, Feng-Feng; Zhai, Bao-Chang; Song, Qin-Hua

    2008-11-01

    The [2 + 2] photochemical cycloadditions (the Paternò-Büchi reaction) of 5- or/and 6-methyl substituted uracil derivatives with 4,4'-disubstituted benzophenones generate two series of regioisomeric oxetanes, 3 and 4. The regioselectivity (3/4) and the photochemical efficiency are strongly dependent on methyl substituent(s) at the C5-C6 double bond of the uracils. The more the methyl groups at the C5-C6 double bond, the higher the efficiency. The regioselectivity (3/4) ranges from ca. 20 : 80 for 1,3,6-trimethyluracil (1C) to ca. 80 : 20 for 1,3,6-trimethylthymine (1D). The substituent effects would derive from the hyperconjugation of the methyl group(s) at C5 or/and C6 of the uracils, which influences the stability of intermediary triplet 1,4-biradicals and the nucleophilicity of C5 and C6 sites of the double bond. Computational studies reveal that potential energies of triplet 1,4-biradicals forming oxetanes 3, BR5, are 1-4 kcal mol(-1) higher than those of 1,4-biradicals forming oxetanes 4, BR6, and electron densities at C5 are 0.1-0.3 unit higher than those at C6, of the double bond of the uracils, i.e. BR5 are less stable than BR6, and BR5 form more easily than BR6. Temperature effects on the regioselectivity of the Paternò-Büchi reaction of 1D with three benzophenones (2a-c) reveal that efficiencies of oxetanes 3 are higher at a lower reaction temperature, and efficiencies of 4 are higher at a higher temperature. Therefore, triplet biradicals BR5 and BR6 would be regarded as intermediates of kinetic control and thermodynamic control, respectively.

  14. Process for manufacturing bis(2-methoxyethyl)-2,3,6,7-tetracyano-1,4,5,8,9,10-hexazaanthracene

    DOEpatents

    Rasmussen, Paul George; Lawton, Richard Graham

    2014-06-03

    A process to manufacture substituted tetracyano-hexaazatricyclics with the substitutions occurring at the 9 and 10 hydrogens. The process begins with 2,3-dichloro-5,6-dicyanopyrazine, which is reacted to form the desired tetracyano-hexaazatricyclic. Different process embodiments enable different reaction paths to the desired tetracyano-hexaazatricyclic. Different tetracyano-hexaazatricyclic embodiments include bis(2-methoxyethyl)-2,3,6,7-tetracyano-1,4,5,8,9,10-hexazaanthracene and bis(2-methoxyethoxyethyl)-2,3,6,7-tetracyano-1,4,5,8,9,10-hexazaanthracen- e.

  15. Smc5/6 Is a Telomere-Associated Complex that Regulates Sir4 Binding and TPE.

    PubMed

    Moradi-Fard, Sarah; Sarthi, Jessica; Tittel-Elmer, Mireille; Lalonde, Maxime; Cusanelli, Emilio; Chartrand, Pascal; Cobb, Jennifer A

    2016-08-01

    SMC proteins constitute the core members of the Smc5/6, cohesin and condensin complexes. We demonstrate that Smc5/6 is present at telomeres throughout the cell cycle and its association with chromosome ends is dependent on Nse3, a subcomponent of the complex. Cells harboring a temperature sensitive mutant, nse3-1, are defective in Smc5/6 localization to telomeres and have slightly shorter telomeres. Nse3 interacts physically and genetically with two Rap1-binding factors, Rif2 and Sir4. Reduction in telomere-associated Smc5/6 leads to defects in telomere clustering, dispersion of the silencing factor, Sir4, and a loss in transcriptional repression for sub-telomeric genes and non-coding telomeric repeat-containing RNA (TERRA). SIR4 recovery at telomeres is reduced in cells lacking Smc5/6 functionality and vice versa. However, nse3-1/ sir4 Δ double mutants show additive defects for telomere shortening and TPE indicating the contribution of Smc5/6 to telomere homeostasis is only in partial overlap with SIR factor silencing. These findings support a role for Smc5/6 in telomere maintenance that is separate from its canonical role(s) in HR-mediated events during replication and telomere elongation.

  16. Smc5/6 Is a Telomere-Associated Complex that Regulates Sir4 Binding and TPE

    PubMed Central

    Chartrand, Pascal; Cobb, Jennifer A.

    2016-01-01

    SMC proteins constitute the core members of the Smc5/6, cohesin and condensin complexes. We demonstrate that Smc5/6 is present at telomeres throughout the cell cycle and its association with chromosome ends is dependent on Nse3, a subcomponent of the complex. Cells harboring a temperature sensitive mutant, nse3-1, are defective in Smc5/6 localization to telomeres and have slightly shorter telomeres. Nse3 interacts physically and genetically with two Rap1-binding factors, Rif2 and Sir4. Reduction in telomere-associated Smc5/6 leads to defects in telomere clustering, dispersion of the silencing factor, Sir4, and a loss in transcriptional repression for sub-telomeric genes and non-coding telomeric repeat-containing RNA (TERRA). SIR4 recovery at telomeres is reduced in cells lacking Smc5/6 functionality and vice versa. However, nse3-1/ sir4 Δ double mutants show additive defects for telomere shortening and TPE indicating the contribution of Smc5/6 to telomere homeostasis is only in partial overlap with SIR factor silencing. These findings support a role for Smc5/6 in telomere maintenance that is separate from its canonical role(s) in HR-mediated events during replication and telomere elongation. PMID:27564449

  17. 4,4'-, 5,5'-, and 6,6'-dimethyl-2,2'-bipyridyls: The structures, phase transitions, vibrations, and methyl group tunneling of their complexes with chloranilic acid

    NASA Astrophysics Data System (ADS)

    Bator, G.; Sawka-Dobrowolska, W.; Sobczyk, L.; Grech, E.; Nowicka-Scheibe, J.; Pawlukojć, A.; Wuttke, J.; Baran, J.; Owczarek, M.

    2011-07-01

    The crystal and molecular structures of 4,4'- and 6,6'-dimethyl-2,2'-bipyridyl complexes with 2,5-dichloro-3,6-dihydroxy-p-benzoquinone (chloranilic acid, CLA) have been determined and compared with those of the complex with the 5,5'-derivative, which is known to possess interesting antiferroelectric properties. In the crystalline state, all three compounds form hydrogen bonded chains with N+-H...O- and O-H...N bridges on both sides of the bipyridyl constituent. The comparison of three derivatives indicates that the N+-H...O- hydrogen bonds are shortest for the 5,5'-dimethyl complex. The 4,4'- and 6,6'-derivatives do not show any ferroelectric feature. The 6,6'-one is, however, characterized by a continuous phase transition, revealed in the differential scanning calorimetry, dilatometric, and dielectric characteristics. The tunneling splitting measured by neutron backscattering in the energy range ±30 μeV for the neat dimethyl bipyridyls and their complexes with CLA indicates that the different splittings are primarily due to the crystal packing effect and that charge transfer between interacting compounds plays only a minor role.

  18. Vicarious nucleophilic substitution to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

    Mitchell, Alexander R.; Pagoria, Philip F.; Schmidt, Robert D.

    1996-01-01

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,-trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0.degree. and 50.degree. C. for between about 0.1 and 24 hr, a trinitroaromatic compound of structure V: ##STR1## wherein X, Y, and Z are each independently selected from --H, or --NH.sub.2, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB of 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide. in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

  19. Vicarious nucleophilic substitution to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

    Mitchell, A.R.; Pagoria, P.F.; Schmidt, R.D.

    1996-10-29

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0 and 50 C for between about 0.1 and 24 hr, a trinitroaromatic compound of the structure shown within where X, Y, and Z are each independently selected from --H, or --NH{sub 2}, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB, or 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide, in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulfoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

  20. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt...-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt (PMN P-00-0803) is...-naphthalenedisulfonic acid, 5- ethyl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, sodium salt (1:3) (PMN......

  1. Microwave-Assisted Synthesis of 2-Aryl-2-oxazolines, 5,6-Dihydro-4H-1,3-oxazines, and 4,5,6,7-Tetrahydro-1,3-oxazepines.

    PubMed

    Mollo, María C; Orelli, Liliana R

    2016-12-02

    The first general procedure for the synthesis of 5- to 7-membered cyclic iminoethers by microwave-assisted cyclization of ω-amido alcohols promoted by polyphosphoric acid (PPA) esters is presented. 2-Aryl-2-oxazolines and 5,6-dihydro-4H-1,3-oxazines were efficiently prepared using ethyl polyphosphate/CHCl3. Trimethylsilyl polyphosphate in solvent-free conditions allowed for the synthesis of hitherto-unreported 4,5,6,7-tetrahydro-1,3-oxazepines. The method involves good to excellent yields and short reaction times.The reaction mechanism and the role of PPA esters were investigated in a chiral substrate.

  2. Synthesis and in vitro anticancer evaluation of some 4,6-diamino-1,3,5-triazine-2-carbohydrazides as Rad6 ubiquitin conjugating enzyme inhibitors.

    PubMed

    Kothayer, Hend; Spencer, Sebastian M; Tripathi, Kaushlendra; Westwell, Andrew D; Palle, Komaraiah

    2016-04-15

    Series of 4-amino-6-(arylamino)-1,3,5-triazine-2-carbohydrazides (3a-e) and N'-phenyl-4,6-bis(arylamino)-1,3,5-triazine-2-carbohydrazides (6a-e), for ease of readership, we will abbreviate our compound names as 'new triazines', have been synthesized, based on the previously reported Rad6B-inhibitory diamino-triazinylmethyl benzoate anticancer agents TZ9 and 4-amino-N'-phenyl-6-(arylamino)-1,3,5-triazine-2-carbohydrazides. Synthesis of the target compounds was readily accomplished in two steps from either bis-aryl/aryl biguanides via reaction of phenylhydrazine or hydrazinehydrate with key 4-amino-6-bis(arylamino)/(arylamino)-1,3,5-triazine-2-carboxylate intermediates. These new triazine derivatives were evaluated for their abilities to inhibit Rad6B ubiquitin conjugation and in vitro anticancer activity against several human cancer cell lines: ovarian (OV90 and A2780), lung (H1299 and A549), breast (MCF-7 and MDA-MB231) and colon (HT29) cancer cells by MTS assays. All the 10 new triazines exhibited superior Rad6B inhibitory activities in comparison to selective Rad6 inhibitor TZ9 that was reported previously. Similarly, new triazines also showed better IC50 values in survival assays of various tumor cell lines. Particularly, new triazines 6a-c, exhibited lower IC50 (3.3-22 μM) values compared to TZ9.

  3. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 2,7-Naphthalenedisulfonic acid,...

  4. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 2,7-Naphthalenedisulfonic acid,...

  5. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 2,7-Naphthalenedisulfonic acid,...

  6. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 2,7-Naphthalenedisulfonic acid,...

  7. PLC-mediated PI(4,5)P2 hydrolysis regulates activation and inactivation of TRPC6/7 channels.

    PubMed

    Itsuki, Kyohei; Imai, Yuko; Hase, Hideharu; Okamura, Yasushi; Inoue, Ryuji; Mori, Masayuki X

    2014-02-01

    Transient receptor potential classical (or canonical) (TRPC)3, TRPC6, and TRPC7 are a subfamily of TRPC channels activated by diacylglycerol (DAG) produced through the hydrolysis of phosphatidylinositol 4,5-bisphosphate (PI(4,5)P2) by phospholipase C (PLC). PI(4,5)P2 depletion by a heterologously expressed phosphatase inhibits TRPC3, TRPC6, and TRPC7 activity independently of DAG; however, the physiological role of PI(4,5)P2 reduction on channel activity remains unclear. We used Förster resonance energy transfer (FRET) to measure PI(4,5)P2 or DAG dynamics concurrently with TRPC6 or TRPC7 currents after agonist stimulation of receptors that couple to Gq and thereby activate PLC. Measurements made at different levels of receptor activation revealed a correlation between the kinetics of PI(4,5)P2 reduction and those of receptor-operated TRPC6 and TRPC7 current activation and inactivation. In contrast, DAG production correlated with channel activation but not inactivation; moreover, the time course of channel inactivation was unchanged in protein kinase C-insensitive mutants. These results suggest that inactivation of receptor-operated TRPC currents is primarily mediated by the dissociation of PI(4,5)P2. We determined the functional dissociation constant of PI(4,5)P2 to TRPC channels using FRET of the PLCδ Pleckstrin homology domain (PHd), which binds PI(4,5)P2, and used this constant to fit our experimental data to a model in which channel gating is controlled by PI(4,5)P2 and DAG. This model predicted similar FRET dynamics of the PHd to measured FRET in either human embryonic kidney cells or smooth muscle cells, whereas a model lacking PI(4,5)P2 regulation failed to reproduce the experimental data, confirming the inhibitory role of PI(4,5)P2 depletion on TRPC currents. Our model also explains various PLC-dependent characteristics of channel activity, including limitation of maximum open probability, shortening of the peak time, and the bell-shaped response of total

  8. Design and synthesis of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.0(2,6)]undec-4-yl]-2-trifluoromethyl-benzonitriles as androgen receptor antagonists.

    PubMed

    Xiao, Hai-Yun; Balog, Aaron; Attar, Ricardo M; Fairfax, David; Fleming, Linda B; Holst, Christian L; Martin, Gregory S; Rossiter, Lana M; Chen, Jing; Cvjic, Mary-Ellen; Dell-John, Janet; Geng, Jieping; Gottardis, Marco M; Han, Wen-Ching; Nation, Andrew; Obermeier, Mary; Rizzo, Cheryl A; Schweizer, Liang; Spires, Thomas; Shan, Weifang; Gavai, Ashvinikumar; Salvati, Mark E; Vite, Gregory

    2010-08-01

    A novel series of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.0(2,6)]undec-4-yl]-2-trifluoromethyl-benzonitriles has been synthesized. The ability of these compounds to act as antagonists of the androgen receptor was investigated and several were found to have potent activity in vitro and in vivo.

  9. Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium chloride hydrate.

    PubMed

    Türkyılmaz, Murat; Özdemir, Namık; Baran, Yakup

    2011-11-01

    The title molecular salt, 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium chloride hydrate (C(12)H(14)N(3)O(+)·Cl-·H(2)O), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) (1)H and (13)C NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory (DFT/B3LYP) method with the 6-31++G(d,p) and 6-311++G(d,p) basis sets, and compared with the experimental data. Besides, molecular electrostatic potential (MEP) distribution and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-311++G(d,p) level.

  10. 2-Amino-4-(piperidin-1-yl)-11H-pyrimido[4,5-b][1,5]benzodiazepin-6-ium chloride monohydrate and 2-amino-4-[methyl(2-methylphenyl)amino]-11H-pyrimido[4,5-b][1,5]benzodiazepin-6-ium chloride-benzene-1,2-diamine (1/1): complex sheets generated by multiple hydrogen bonds.

    PubMed

    Quiroga, Jairo; Trilleras, Jorge; Cobo, Justo; Glidewell, Christopher

    2010-04-01

    In each of 2-amino-4-(piperidin-1-yl)-11H-pyrimido[4,5-b][1,5]benzodiazepin-6-ium chloride monohydrate, C(16)H(19)N(6)(+).Cl(-).H(2)O, (I), and 2-amino-4-[methyl(2-methylphenyl)amino]-11H-pyrimido[4,5-b][1,5]benzodiazepin-6-ium chloride-benzene-1,2-diamine (1/1), C(19)H(19)N(6)(+).Cl(-).C(6)H(8)N(2), (II), the seven-membered ring in the cation adopts a boat conformation. The pyrimidine ring in (II) adopts a twist-boat conformation, but the corresponding ring in (I) is essentially planar. The amino groups of the benzene-1,2-diamine component of (II) are both pyramidal. The independent components of (I) are linked into complex sheets by a combination of N-H...O, N-H...N, N-H...Cl and O-H...Cl hydrogen bonds. In the crystal structure of (II), one N-H...N hydrogen bond and six independent N-H...Cl hydrogen bonds combine to link the components into complex sheets.

  11. Structural and photophysical properties of HPPCO (4-hydroxy-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-6-one) derivatives

    NASA Astrophysics Data System (ADS)

    Jeong, Yong-Kwang; Kim, Min-Ah; Lee, Hyo-Sung; Kim, Jong-Moon; Lee, Sung Woo; Kang, Jun-Gill

    2015-01-01

    Proton-substitution effects of 4-hydroxy-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-6-one (HPPCO) on structural and photophysical properties were presented. HPPCO crystallized in the orthorhombic space group Pbca with an intermolecular hydrogen bonding between OH and oxygen atom of the carbonyl. The proton-substituted derivatives, 6-oxo-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-4-yl acetate (OPPCA) and 6-oxo-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-4-yl benzoate (OPPCB), crystallized in the monoclinic P21/c space group. For OPPCA and OPPCB, a weak interaction between carbonyl oxygen atom in the substituted group and carbon atom in the fused ring was responsible for three-dimensional arrangements. In addition, 6-oxo-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-4-yl furan-2-carboxylate (OPPCF), and 6-oxo-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-4-yl naphthoate (OPPCN) were also synthesized. HPPCO and the four derivatives excited by ultraviolet (UV) light produced blue emission. Proton substitution of the OH group significantly increased the radiative transitions and moderately decreased the non-radiative transitions. Consequently the luminescence quantum yields of the derivatives enhanced more than 4.6-fold, no matter what the groups were substituted. Structural and optical properties were further determined using density functional theory (DFT) and ZINDO calculations. The planar structure of the pyridocarbazole-fused ring resulted in π → π* electronic transitions within the main frame, with an additional transition from the n(O) of carbonyl to the π* of the main frame. The three excited states that arose from these transitions were responsible for the blue luminescence.

  12. Structural and photophysical properties of HPPCO (4-hydroxy-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-6-one) derivatives.

    PubMed

    Jeong, Yong-Kwang; Kim, Min-Ah; Lee, Hyo-Sung; Kim, Jong-Moon; Lee, Sung Woo; Kang, Jun-Gill

    2015-01-05

    Proton-substitution effects of 4-hydroxy-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-6-one (HPPCO) on structural and photophysical properties were presented. HPPCO crystallized in the orthorhombic space group Pbca with an intermolecular hydrogen bonding between OH and oxygen atom of the carbonyl. The proton-substituted derivatives, 6-oxo-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-4-yl acetate (OPPCA) and 6-oxo-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-4-yl benzoate (OPPCB), crystallized in the monoclinic P2₁/c space group. For OPPCA and OPPCB, a weak interaction between carbonyl oxygen atom in the substituted group and carbon atom in the fused ring was responsible for three-dimensional arrangements. In addition, 6-oxo-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-4-yl furan-2-carboxylate (OPPCF), and 6-oxo-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-4-yl naphthoate (OPPCN) were also synthesized. HPPCO and the four derivatives excited by ultraviolet (UV) light produced blue emission. Proton substitution of the OH group significantly increased the radiative transitions and moderately decreased the non-radiative transitions. Consequently the luminescence quantum yields of the derivatives enhanced more than 4.6-fold, no matter what the groups were substituted. Structural and optical properties were further determined using density functional theory (DFT) and ZINDO calculations. The planar structure of the pyridocarbazole-fused ring resulted in π→π(*) electronic transitions within the main frame, with an additional transition from the n(O) of carbonyl to the π(*) of the main frame. The three excited states that arose from these transitions were responsible for the blue luminescence.

  13. Density functional theory study of high-pressure effect on crystalline 4,4',6,6'-tetra(azido)hydrazo-1,3,5-triazine.

    PubMed

    Wang, Fang; Du, Hong-Chen; Liu, Hui; Gong, Xue-Dong

    2012-08-15

    Periodic density functional theory calculations are performed to study the hydrostatic compression effects on the structure, electronic, and thermodynamic properties of the energetic polyazide 4,4',6,6'-tetra(azido)hydrazo-1,3,5-triazine (TAHT) in the range of 0-100 GPa. At the ambient pressure, the local density approximation/Ceperley-Alder exchange-correlation potential parameterized by Perdew and Zunger relaxed crystal structure compares well with the experimental results. The predicted heat of sublimation is 38.68 kcal/mol, and the evaluated condensed phase of formation (414.04 kcal/mol) approximates to the experimental value. The detonation velocity and detonation pressure for the solid TAHT are calculated to be 7.44 km/s and 23.71 GPa, respectively. When the pressure is exerted less than 35 GPa, the crystal structure and geometric parameters change slightly. However, at 36 GPa, the molecular structure, band structure, and density of states change abnormally because of the azide-tetrazole transformation that has not been observed in gas phase or polar solvents. The azido group cyclizes to form a five-membered tetrazole ring that is coplanar with the riazine ring and contributes to a larger conjunction system. As the pressure augments further to 80 GPa, the hydrogen transfer is found and a new covalent bond H2-N9 is formed. In the studied pressure range, the band gap decreases generally except for some breaks due to the molecular transformation and drops to nearly zero at 100 GPa, which means the electronic character of the crystal changes toward a metallic system. An analysis of the electronic structure shows that an applied pressure increases the impact sensitivity of TAHT.

  14. Enzymatic synthesis and phosphorolysis of 4(2)-thioxo- and 6(5)-azapyrimidine nucleosides by E. coli nucleoside phosphorylases

    PubMed Central

    Stepchenko, Vladimir A; Miroshnikov, Anatoly I; Seela, Frank

    2016-01-01

    The trans-2-deoxyribosylation of 4-thiouracil (4SUra) and 2-thiouracil (2SUra), as well as 6-azauracil, 6-azathymine and 6-aza-2-thiothymine was studied using dG and E. coli purine nucleoside phosphorylase (PNP) for the in situ generation of 2-deoxy-α-D-ribofuranose-1-phosphate (dRib-1P) followed by its coupling with the bases catalyzed by either E. coli thymidine (TP) or uridine (UP) phosphorylases. 4SUra revealed satisfactory substrate activity for UP and, unexpectedly, complete inertness for TP; no formation of 2’-deoxy-2-thiouridine (2SUd) was observed under analogous reaction conditions in the presence of UP and TP. On the contrary, 2SU, 2SUd, 4STd and 2STd are good substrates for both UP and TP; moreover, 2SU, 4STd and 2’-deoxy-5-azacytidine (Decitabine) are substrates for PNP and the phosphorolysis of the latter is reversible. Condensation of 2SUra and 5-azacytosine with dRib-1P (Ba salt) catalyzed by the accordant UP and PNP in Tris∙HCl buffer gave 2SUd and 2’-deoxy-5-azacytidine in 27% and 15% yields, respectively. 6-Azauracil and 6-azathymine showed good substrate properties for both TP and UP, whereas only TP recognizes 2-thio-6-azathymine as a substrate. 5-Phenyl and 5-tert-butyl derivatives of 6-azauracil and its 2-thioxo derivative were tested as substrates for UP and TP, and only 5-phenyl- and 5-tert-butyl-6-azauracils displayed very low substrate activity. The role of structural peculiarities and electronic properties in the substrate recognition by E. coli nucleoside phosphorylases is discussed. PMID:28144328

  15. Enzymatic synthesis and phosphorolysis of 4(2)-thioxo- and 6(5)-azapyrimidine nucleosides by E. coli nucleoside phosphorylases.

    PubMed

    Stepchenko, Vladimir A; Miroshnikov, Anatoly I; Seela, Frank; Mikhailopulo, Igor A

    2016-01-01

    The trans-2-deoxyribosylation of 4-thiouracil ((4S)Ura) and 2-thiouracil ((2S)Ura), as well as 6-azauracil, 6-azathymine and 6-aza-2-thiothymine was studied using dG and E. coli purine nucleoside phosphorylase (PNP) for the in situ generation of 2-deoxy-α-D-ribofuranose-1-phosphate (dRib-1P) followed by its coupling with the bases catalyzed by either E. coli thymidine (TP) or uridine (UP) phosphorylases. (4S)Ura revealed satisfactory substrate activity for UP and, unexpectedly, complete inertness for TP; no formation of 2'-deoxy-2-thiouridine ((2S)Ud) was observed under analogous reaction conditions in the presence of UP and TP. On the contrary, (2S)U, (2S)Ud, (4S)Td and (2S)Td are good substrates for both UP and TP; moreover, (2S)U, (4S)Td and 2'-deoxy-5-azacytidine (Decitabine) are substrates for PNP and the phosphorolysis of the latter is reversible. Condensation of (2S)Ura and 5-azacytosine with dRib-1P (Ba salt) catalyzed by the accordant UP and PNP in Tris∙HCl buffer gave (2S)Ud and 2'-deoxy-5-azacytidine in 27% and 15% yields, respectively. 6-Azauracil and 6-azathymine showed good substrate properties for both TP and UP, whereas only TP recognizes 2-thio-6-azathymine as a substrate. 5-Phenyl and 5-tert-butyl derivatives of 6-azauracil and its 2-thioxo derivative were tested as substrates for UP and TP, and only 5-phenyl- and 5-tert-butyl-6-azauracils displayed very low substrate activity. The role of structural peculiarities and electronic properties in the substrate recognition by E. coli nucleoside phosphorylases is discussed.

  16. The Journal of the Society for Accelerative Learning and Teaching. (Volume 5, Numbers 3 through Volume 6, Number 4).

    ERIC Educational Resources Information Center

    Journal of the Society for Accelerative Learning and Teaching, 1981

    1981-01-01

    Numbers 3 and 4 of volume 5 and numbers 1 through 4 of volume 6 of the journal, spanning fall 1980 through winter 1981, include articles concerning the individualized study center; consciousness, psychology, and education; suggestive-accelerative learning and suggestopedia; creativity; brain lateralization; the Lozanov method; biofeedback and…

  17. Low pH hydrothermal synthesis and properties of lanthanide-organic frameworks with (4(10),6(5))(4(9),6(6)) topology constructed from Ln-Hbptc building blocks.

    PubMed

    Weng, Danfeng; Zheng, Xiangjun; Li, Licun; Yang, Wenwen; Jin, Linpei

    2007-11-14

    Two novel lanthanide-organic frameworks (LnOFs) with (4(10),6(5))(4(9),6(6)) topology, [Ln(Hbptc)(H(2)O)](n) (Ln = Eu(1), Gd(2); H(4)bptc = 3,3',4,4'-biphenyltetracarboxylic acid) were synthesized via the hydrothermal in situ reaction between lanthanide salts and 3,3',4,4'-biphenyltetracarboxylic dianhydride (bpta) under low pH conditions. In complexes 1 and 2, homohelix bundles with opposite chirality are assembled alternately and result in pillar-like 3D extended networks incorporated with coordinated water molecules, which show high thermal stability. The luminescence properties are illustrated by the Eu(III) complex (1) and its Gd-doped compound, which are intensive red emitters. The magnetic properties of complexes 1 and 2 are also investigated.

  18. Electron impact mass spectral fragmentation of 3a,5-disubstituted 1, 3-diphenyl-3a,4,5,6-tetra-hydro-3H-1,2,4-triazolo[4,3-a][1, 5]benzo-diazepines.

    PubMed

    Xu, J; Zhang, Q; Wang, C

    2000-01-01

    The mass spectrometric behaviour of six 3a,5-disubstituted 1, 3-diphenyl-3a,4,5,6-tetrahydro-3H-1,2,4-triazolo[4,3-a][1, 5]benzodiazepines has been studied with the aid of mass-analyzed ion kinetic energy spectrometry and accurate mass measurements under electron impact ionization. All compounds show a tendency to eliminate (substituted) styrene molecules, aryl radicals, arylmethyl radicals or phenylnitrene (PhN:). All of the resulting fragment ions, except [M - PhN:](+.), could further undergo a reverse [2 + 3] cycloaddition. The [M - PhN:](+.) ions could further lose styrene derivatives and undergo a ring enlargement rearrangement. The molecular ions also show a tendency to eliminate a phenyl radical, and the [M - Ph](+) ions could eliminate styrene derivatives. The [M - R(1)CH = CH(2)](+.) ions could further lose NH(2) to yield stable tetracyclic 1,3-diphenyl-1,2,4-triazolo[4,3-d]phenanthridine ions, which could further lose benzonitrile, or undergo a reverse [2 + 3] cycloaddition. The molecular ions could also undergo a reverse [2 + 3] cycloaddition to produce N-phenylbenzonitrile imine ions and 2, 4-disubstituted 2,3-dihydro-1H-1,5-benzodiazepine ions, whose further fragmentations were also investigated.

  19. On-line gas phase chromatography of the bromides of the group 4, 5, and 6 elements

    SciTech Connect

    Sylwester, E.R.; Gregorich, K.E.; Lee, D.M.; Chung, Y.H.

    1997-12-31

    Gas phase chromatography has been used to determine the volatility of bromides of the group 4, 5, and 6 elements, including the transactinides 104 (Rf) and 105 (Ha). The Heavy Element Volatility Instrument (HEVI) was used to measure the volatilities of the bromides of short-lived isotopes of these elements. Adsorption enthalpy values were calculated from the observed volatilities using a Monte Carlo program. The values for RfBr{sub 4} and HaBr{sub 5} are similar to ZrBr{sub 4} and NbBr{sub 5} rather than to HfBr{sub 4} and TaBr{sub 5}. This deviates from a simple extrapolation from periodic table trends and may indicate the influence of relativistic effects on the electronic level structure of these transactinides. The group 6 element Seaborgium (Sg) has not yet been studied due to the low production cross-section.

  20. 2-Amino-6-chloro-3,4-dihydroquinazoline: A novel 5-HT3 receptor antagonist with antidepressant character.

    PubMed

    Dukat, Małgorzata; Alix, Katie; Worsham, Jessica; Khatri, Shailesh; Schulte, Marvin K

    2013-11-01

    2-Amino-6-chloro-3,4-dihydroquinazoline HCl (A6CDQ, 4) binds at 5-HT3 serotonin receptors and displays antidepressant-like action in the mouse tail suspension test (TST). Empirically, 4 was demonstrated to be a 5-HT3 receptor antagonist (two-electrode voltage clamp recordings using frog oocytes; IC50=0.26μM), and one that should readily penetrate the blood-brain barrier (logP=1.86). 5-HT3 receptor antagonists represent a potential approach to the development of new antidepressants, and 4 is an example of a structurally novel 5-HT3 receptor antagonist that is active in a preclinical antidepressant model (i.e., the mouse TST).

  1. Synthesis and in vitro anticancer activity of 6,7-methylenedioxy (or 5-hydroxy-6-methoxy)-2-(substituted selenophenyl)quinolin-4-one analogs.

    PubMed

    Chen, Chien-Ting; Hsu, Mei-Hua; Cheng, Yung-Yi; Liu, Chin-Yu; Chou, Li-Chen; Huang, Li-Jiau; Wu, Tian-Shung; Yang, Xiaoming; Lee, Kuo-Hsiung; Kuo, Sheng-Chu

    2011-12-01

    6,7-Methylenedioxy (or 5-hydroxy-6-methoxy)-2-(substituted selenophenyl)quinolin-4-ones and their isosteric compounds were synthesized and evaluated for anticancer activity. Structure-activity relationships (SAR) of these compounds were established. Among all tested compounds, 6,7-methylenedioxy-2-(5-methylselenophen-2-yl)quinolin-4-one (4d) was found to be the most promising anticancer agent. In screening against NCI's 60 human tumor cell line panel, 4d exhibited highly selective and potent inhibitory activity against MDA-MB-435 melanoma. Furthermore, the results of COMPARE analysis suggested that 4d is an antimitotic agent with a different mechanism of action from the conventional antimitotic agents, such as colchicine, vinca alkaloids and paclitaxel. Therefore, 4d was identified as a new lead compound that merits further optimization.

  2. 2,3,4,5,6-Penta­fluoro-trans-cinnamic acid

    PubMed Central

    Navarrete, Angélica; Somanathan, Ratnasamy; Aguirre, Gerardo

    2013-01-01

    The title compound, C9H3F5O2, crystallizes as O—H⋯O hydrogen-bonded carb­oxy­lic acid dimers that, together with C—H⋯F inter­actions and O⋯F [2.8065 (13) and 2.9628 (13) Å] and F⋯F [2.6665 (11), 2.7049 (12) and 2.7314 (12) Å] contacts, form a sheet-like structure. The sheets are stacked via short π–π inter­actions [centroid–centroid distance = 4.3198 (11) Å]. An intra­molecular C—H⋯F inter­action is also observed. PMID:24098209

  3. Investigation on Tool Life and Surface Integrity when Drilling Ti-6Al-4V and Ti-5Al-4V-Mo/Fe

    NASA Astrophysics Data System (ADS)

    Rahim, Erween Abd.; Sharif, Safian

    Machinability study on the drilling of two alpha beta titanium alloy series, Ti-6Al-4V and Ti-5Al-4V-0.6Mo-0.4Fe were conducted using an uncoated carbide drill. The effect of cutting speed on tool life, tool failure mode, cutting force and surface integrity of the drilled surface were discussed. Results showed that Ti-6Al-4V exhibited a more superior machinability property when compared to the Ti-5Al-4V-Mo/Fe alloy system. The tool wear progression when drilling Ti-6Al-4V was lower than that of Ti-5Al-4V-Mo/Fe. The tool experienced similar failure mechanisms which were non uniform wear and chipping when drilling both alloys. At high cutting speed and after prolonged machining, excessive plastic deformation was observed on the subsurface layer of the drilled surface which resulted in increase in the hardness value.

  4. Development of 6H-Chromeno[3,4-c]pyrido[3',2':4,5]thieno[2,3-e]pyridazin-6-ones as Par-4 Secretagogues

    PubMed Central

    Frasinyuk, Mykhaylo S.; Bondarenko, Svitlana P.; Sviripa, Vitaliy M.; Burikhanov, Ravshan; Rangnekar, Vivek M.; Liu, Chunming; Watt, David S.

    2015-01-01

    Nitrosation and cyclization of 4-(3-aminothieno[2,3-b]pyridine-2-yl)-2H-chromen-2-ones 1 afforded substituted 6H-chromeno[3,4-c]pyrido[3',2':4,5]thieno[2,3-e]pyridazin-6-ones 2 that inhibited the intermediary filament protein, vimentin, at low micromolar concentrations. This inhibition promoted the secretion of Prostate Apoptosis Response-4 protein (Par-4), which selectively triggered apoptosis in prostate cancer cells such as CWR22Rv1, LNCaP-derivative C4-2B, PC-3 and its aggressive analog, PC-3 MM2. PMID:26236052

  5. The 5 f r arrow 6 d absorption spectrum of Pa sup 4+ /Cs sub 2 ZrCl sub 6

    SciTech Connect

    Edelstein, N.; Kot, W.K. ); Krupa, J. )

    1992-01-01

    The 5{ital f}{sup 1}{r arrow}6{ital d}{sup 1} absorption spectrum of {sup 231}Pa{sup 4+} diluted in a single crystal of Cs{sub 2}ZrCl{sub 6} has been measured at 4.2 K. Three bands corresponding to the 6{ital d}({Gamma}{sub 8{ital g}}, {Gamma}{sub 7{ital g}}, and {Gamma}{sup {prime}}{sub 8{ital g}} ) levels are assigned. Extensive vibronic structure has been observed for the lowest 5{ital f}{r arrow}6{ital d} transition and this structure is compared to that recently reported for the 6{ital d}{sup 1}{r arrow}5{ital f}{sup 1} emission spectra in the same system.

  6. Syntheses of pentanuclear group 6 iridium clusters by core expansion of tetranuclear clusters with Ir(CO)2(η5-C5Me4R) (R = H, Me).

    PubMed

    Randles, Michael D; Simpson, Peter V; Gupta, Vivek; Fu, Junhong; Moxey, Graeme J; Schwich, Torsten; Criddle, Alan L; Petrie, Simon; MacLellan, Jonathan G; Batten, Stuart R; Stranger, Robert; Cifuentes, Marie P; Humphrey, Mark G

    2013-10-07

    Metal cluster core expansion at tetrahedral group 6-group 9 mixed-metal clusters MIr3(μ-CO)3(CO)8(η(5)-L) (M = W, Mo, L = C5H5; M = Mo, L = C5Me5) with the iridium capping reagents Ir(CO)2(η(5)-L') (L' = C5Me5, C5Me4H) in refluxing toluene afforded the trigonal-bipyramidal clusters MIr4(μ-CO)3(CO)7(η(5)-C5H5)(η(5)-L') (M = Mo, L' = C5Me5, 1a; M = W, L' = C5Me5, 1b; M = Mo, L' = C5Me4H, 1c; M = W, L' = C5Me4H, 1d) and MoIr4(μ3-H)(μ-CO)2(μ-η(1):η(5)-CH2C5Me4)(CO)7(η(5)-C5Me5) (2). Related reactions with M2Ir2(μ-CO)3(CO)7(η(5)-L)2 (M = W, Mo, L = C5H5; M = Mo, L = C5Me5) afforded M2Ir3(μ-CO)3(CO)6(η(5)-C5H5)2(η(5)-L') (M = Mo, L' = C5Me5, 3a; M = W, L' = C5Me5, 3b; M = Mo, L' = C5Me4H, 3c; M = W, L' = C5Me4H, 3d), W2Ir3(μ-CO)4(CO)5(η(5)-C5H5)2(η(5)-C5Me4H) (4), and Mo2Ir3(μ-CO)3(CO)6(η(5)-C5Me5)3 (5). Single-crystal X-ray diffraction studies of 1a-1d, 2, 3a-3d, and 4 confirmed their molecular structures, including the μ-η(1):η(5)-CH2C5Me4 ligand at hydrido cluster 2, derived from a C-H bond activation of one of the methyl groups. Density functional theory (DFT) studies were employed to suggest the structure of 5. The redox behavior of the new clusters was examined through cyclic voltammetry; all clusters exhibit oxidation and reduction processes (with respect to the resting state), with the oxidation processes being the more reversible, and increasingly so on decreasing Ir content of the clusters, replacing W by Mo, and increasing alkylation of the cyclopentadienyl ligands. In situ IR and UV-vis-near-IR spectroelectrochemical studies of the reversible oxidation processes in 1a and 3a were undertaken, with the spectra of the former suggesting progression to an all-terminal CO geometry concomitant with the first oxidation and a significant structural change upon the second oxidation step. DFT studies of 1a revealed that its crystallographically-confirmed Mo-equatorial core geometry is essentially isoenergetic with a possible Mo-apical isomer

  7. MTSET modification of D4S6 cysteines stabilize the fast inactivated state of Nav1.5 sodium channels.

    PubMed

    O'Leary, Michael E; Chahine, Mohamed

    2015-01-01

    The transmembrane S6 segments of Na(+) sodium channels form the cytoplasmic entrance of the channel and line the internal aspects of the aqueous pore. This region of the channel has been implicated in Na(+) channel permeation, gating, and pharmacology. In this study we utilized cysteine substitutions and methanethiosulfonate reagent (MTSET) to investigate the role of the S6 segment of homologous domain 4 (D4S6) in the gating of the cardiac (Nav1.5) channel. D4S6 cysteine mutants were heterologously expressed in tsA201 cells and currents recorded using whole-cell patch clamp. Internal MTSET reduced the peak Na(+) currents, induced hyperpolarizing shifts in steady-state inactivation and slowed the recovery of mutant channels with cysteines inserted near the middle (F1760C, V1763C) and C-terminus (Y1767C) of the D4S6. These findings suggested a link between the MTSET inhibition and fast inactivation. This was confirmed by expressing the V1763C and Y1767C mutations in non-inactivating Nav1.5 channels. Removing inactivation abolished the MTSET inhibition of the V1763C and Y1767C mutants. The data indicate that the MTSET-induced reduction in current primarily results from slower recovery from inactivation that produces hyperpolarizing shifts in fast inactivation and decreases the steady-state availability of the channels. This contrasted with a cysteine inserted near the C-terminus of the D4S6 (I1770C) where MTSET increased the persistent Na(+) current at depolarized voltages consistent with impaired fast inactivation. Covalent modification of D4S6 cysteines with MTSET adduct appears to reduce the mobility of the D4S6 segment and stabilize the channels in the fast inactivated state. These findings indicate that residues located near the middle and C-terminus of the D4S6 play an important role in fast inactivation.

  8. Synthesis, Characterization, and Optical Properties of a Cyano-Functionalized 4,5,9,10-tetraaryl-l,6-dioxapyrene

    NASA Technical Reports Server (NTRS)

    Tyson, Daniel S.; Fabrizio, Eve F.; Panzner, Matthew J.; Kinder, James D.; Buisson, Jean-Pierre; Christensen, Jorn B.; Meador, Michael A.

    2004-01-01

    5,10-Di(4-cyanophenyl)-4,9-di(4-methylphenyl)-1,6-dioxapyrene ( CN-diox), a symmetrically substituted 4,5,9,10-tetraaryldioxapyrene, was synthesized in seven steps from 1,4-dihydroxynaphthalene. The synthetic methodology incorporated a base-catalyzed ring-closure process followed by dehydration to introduce the first tetraaryl- 1,6-dioxapyrene. Crystal structure and electrochemical analysis were performed to directly compare the properties of CN-diox to previously reported dioxapyrene derivatives, specifically 1,6-dioxapyrene (Diox) and 4,9-diethyl-2,7-dimethyl- 1,6-dioxapyrene (Alkyl-diox). Optical spectroscopy studies were performed to evaluate the potential of the 1,6-dioxapyrenes as fluorescent probes. CN-diox revealed a broad absorption centered near 450 nm (epsilon = 31,900/M/cm) in THF with a corresponding fluorescence at 619 nm (Phi(sub f) = 0.011). This was in sharp contrast to both Diox and Alkyl-diox which displayed broad absorption bands near 400 nm (epsilon approx. 5,000-10,000/M/cm) in THF with corresponding fluorescence near 500 nm (Phi(sub f) = 0.059 and 0.082 for Diox and Alkyl-diox, respectively). The luminescence of CN-diox was found to be solvatochromic (lambda(sub max) = 619 nm-644 nm) with single exponential lifetimes of less than 1.3 ns. Neither Diox nor Alkyl-diox showed solvatochromic properties.

  9. Volumetric Properties of the Mixture (+,-)-Methyl-1,3-dioxolan-2-one C4H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1511, LB4523_V)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Volumetric Properties of the Mixture (+,-)-Methyl-1,3-dioxolan-2-one C4H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1511, LB4523_V)' providing data from direct measurement of low-pressure thermodynamic speed of sound at variable mole fraction and constant temperature, in the single-phase region(s).

  10. High-precision Photometric Redshifts from Spitzer/IRAC: Extreme [3.6] - [4.5] Colors Identify Galaxies in the Redshift Range z ˜ 6.6 - 6.9

    NASA Astrophysics Data System (ADS)

    Smit, Renske; Bouwens, Rychard J.; Franx, Marijn; Oesch, Pascal A.; Ashby, Matthew L. N.; Willner, S. P.; Labbé, Ivo; Holwerda, Benne; Fazio, Giovanni G.; Huang, J.-S.

    2015-03-01

    One of the most challenging aspects of studying galaxies in the z≳ 7 universe is the infrequent confirmation of their redshifts through spectroscopy, a phenomenon thought to occur from the increasing opacity of the intergalactic medium to Lyα photons at z\\gt 6.5. The resulting redshift uncertainties inhibit the efficient search for [C ii] in z˜ 7 galaxies with sub-millimeter instruments such as ALMA, given their limited scan speed for faint lines. One means by which to improve the precision of the inferred redshifts is to exploit the potential impact of strong nebular emission lines on the colors of z ˜ 4 - 8 galaxies as observed by Spitzer/IRAC. At z˜ 6.8, galaxies exhibit IRAC colors as blue as [3.6]-[4.5]˜ -1, likely due to the contribution of [O iii]+Hβ to the 3.6 μm flux combined with the absence of line contamination in the 4.5 μm band. In this paper we explore the use of extremely blue [3.6]-[4.5] colors to identify galaxies in the narrow redshift window z ˜ 6.6 - 6.9. When combined with an I-dropout criterion, we demonstrate that we can plausibly select a relatively clean sample of z˜ 6.8 galaxies. Through a systematic application of this selection technique to our catalogs from all five CANDELS fields, we identify 20 probable z ˜ 6.6 - 6.9 galaxies. We estimate that our criteria select the ˜50% strongest line emitters at z˜ 6.8 and from the IRAC colors we estimate a typical [O iii]+Hβ rest-frame equivalent width of 1085 Å for this sample. The small redshift uncertainties on our sample make it particularly well suited for follow-up studies with facilities such as ALMA.

  11. High-spin states with seniority v=4, 5, and 6 in 119-126Sn

    NASA Astrophysics Data System (ADS)

    Astier, A.; Porquet, M.-G.; Theisen, Ch.; Verney, D.; Deloncle, I.; Houry, M.; Lucas, R.; Azaiez, F.; Barreau, G.; Curien, D.; Dorvaux, O.; Duchêne, G.; Gall, B. J. P.; Redon, N.; Rousseau, M.; Stézowski, O.

    2012-05-01

    The 119-126Sn nuclei have been produced as fission fragments in two reactions induced by heavy ions: 12C+238U at a bombarding energy of 90 MeV and 18O+208Pb at 85 MeV. Their level schemes have been built from γ rays detected using the Euroball array. High-spin states located above the long-lived isomeric states of the even- and odd-A 120-126Sn nuclei have been identified. Moreover, isomeric states lying around 4.5 MeV have been established in 120,122,124,126Sn from the delayed coincidences between the fission fragment detector SAPhIR and the Euroball array. The states located above 3 MeV excitation energy are ascribed to several broken pairs of neutrons occupying the νh11/2 orbit. The maximum value of angular momentum available in such a high-j shell, i.e., for midoccupation and the breaking of the three neutron pairs, has been identified. This process is observed for the first time in spherical nuclei.

  12. Electron attachment to SF{sub 4}, SF{sub 6}; PF{sub 3}, and PF {sub 5}

    SciTech Connect

    Miller, T.M.; Stevens Miller, A.E.; Paulson, J.F.

    1993-05-01

    Intriguing comparisons may be drawn between SF{sub 4} and SF{sub 6} in their interactions with photons, electrons, ions, and molecules. We have found that the temperature dependence of the rate coefficient for electron attachment to SF{sub 4} closely parallels that for attachment to SF{sub 6} over the temperature range of 300-550 K, but the attachment process is less efficient for SF{sub 4} by approximately a factor of 10. Both reactions are dominated by non-dissociative attachment in this temperature range; we find an activation energy of 0.42 eV for the production of SF{sub 5}{sup -} from attachment to SF{sub 6}. Equally interesting is a comparison between PF{sub 3} and PF{sub 5}. PF{sub 3} apparently does not attach electrons (and PF{sub 3}{sup -} has never been observed), while PF{sub 5} is found to undergo non-dissociative electron attachment at a rate 700 times slower than for SF{sub 6}. Attachment rate coefficients for SF{sub 4}, SF{sub 6}, and PF{sub 5} are nearly independent of temperature in the range studied. A flowing-afterglow Langmuir-probe apparatus was used in this work.

  13. Decomposition of Potent Greenhouse Gases SF6, CF4 and SF5CF3 by Dielectric Barrier Discharge

    NASA Astrophysics Data System (ADS)

    Zhang, Renxi; Wang, Jingting; Cao, Xu; Hou, Huiqi

    2016-04-01

    For their distinguished global warming potential (GWP100) and long atmosphere lifespan, CF4, SF6 and SF5CF3 were significant in the field of greenhouse gas research. The details of discharging character and the optimal parameter were discussed by using a Dielectric Barrier Discharge (DBD) reactor to decompose these potent greenhouse gases in this work. The results showed that SF6 could be decomposed by 92% under the conditions of 5 min resident time and 3000 V applied voltage with the partial pressure of 2.0 kPa, 28.2 kPa, and 1.8 kPa for SF6, air and water vapor, respectively. 0.4 kPa CF4 could be decomposed by 98.2% for 4 min resident time with 30 kPa Ar added. The decomposition of SF5CF3 was much more effective than that of SF6 and CF4 and moreover, 1.3 kPa SF5CF3, discharged with 30 kPa O2, Ar and air, could not be detected when the resident time was 80 s, 40 s, and 120 s, respectively. All the results indicated that DBD was a feasible technique for the abatement of potent greenhouse gases. supported by National Natural Science Foundation of China (Nos. 20507004, 21577023)

  14. Synthesis and Neurotoxicity Profile of 2,4,5-Trihydroxymethamphetamine and its 6-(N-Acetylcystein-S-yl) Conjugate

    PubMed Central

    Neudörffer, Anne; Mueller, Melanie; Martinez, Claire-Marie; Mechan, Annis; McCann, Una; Ricaurte, George A.; Largeron, Martine

    2011-01-01

    The purpose of the present study was to determine if trihydroxymethamphetamine (THMA), a metabolite of methylenedioxymethamphetamine (MDMA, “ecstasy”) or its thioether conjugate, 6-(N-acetylcystein-S-yl)-2,4,5-trihydroxymethamphetamine (6-NAC-THMA), plays a role in the lasting effects of MDMA on brain serotonin (5-HT) neurons. To this end, novel high-yield syntheses of THMA and 6-NAC-THMA were developed. Lasting effects of both compounds on brain serotonin (5-HT) neuronal markers were then examined. A single intraventricular injection of THMA produced a significant lasting depletion of regional rat brain 5-HT and 5-hydroxyindoleacetic acid (5-HIAA), consistent with previous reports that THMA harbors 5-HT neurotoxic potential. The lasting effect of THMA on brain 5-HT markers was blocked by the 5-HT uptake inhibitor fluoxetine, indicating persistent effects of THMA on 5-HT markers, like those of MDMA, are dependent on intact 5-HT transporter function. Efforts to identify THMA in the brains of animals treated with a high, neurotoxic dose (80 mg/kg) of MDMA were unsuccessful. Inability to identify THMA in brains of these animals was not related to the unstable nature of the THMA molecule, because exogenous THMA administered intracerebroventricularly could be readily detected in the rat brain for several hours. The thioether conjugate of THMA, 6-NAC-THMA, led to no detectable lasting alterations of cortical 5-HT or 5-HIAA levels, indicating that it lacks significant 5-HT neurotoxic activity. The present results cast doubt on the role of either THMA or 6-NAC-THMA in the lasting serotonergic effects of MDMA. The possibility remains that different conjugated forms of THMA, or oxidized cyclic forms (e.g. the indole of THMA) play a role in MDMA-induced 5-HT neurotoxicity in vivo. PMID:21557581

  15. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  16. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  17. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  18. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  19. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  20. Diastereoselective synthesis of 2-arylmethylene-6-hydroxyspiro[4.5]deca-7-ones via FeCl3·6H2O-catalyzed spiroannulation/hydride transfer of 6-(5-arylpent-4-yn-1-yl)-7-oxabicyclo[4.1.0]heptan-2-ols.

    PubMed

    Lin, Hsin-Hui; Lee, Kuan-Yi; Chen, Yin-An; Liu, Chi-Fan; Yeh, Ming-Chang P

    2014-12-05

    In the presence of a catalytic amount of FeCl3·6H2O, 6-(5-arylpent-4-yn-1-yl)-7-oxabicyclo[4.1.0]heptan-2-ols underwent attack of the pendant acetylene at the iron-activated oxirane to give a vinylic carbocation. Hydride transfer from the carbinol carbon to the newly formed cation center furnished 2-arylmethylene-6-hydroxyspiro[4.5]deca-7-ones in excellent stereoselectivity and good yields.

  1. An Arginine-Faced Amphipathic Alpha Helix Is Required for Adenovirus Type 5 E4orf6 Protein Function

    PubMed Central

    Orlando, Joseph S.; Ornelles, David A.

    1999-01-01

    A region in the carboxy terminus of the protein encoded by open reading frame 6 in early region 4 (E4orf6) of adenovirus type 5 was determined to be required for directing nuclear localization of the E1B 55-kDa protein and for efficient virus replication. A peptide encompassing this region, corresponding to amino acids 239 through 255 of the E4orf6 protein, was analyzed by circular dichroism spectroscopy. The peptide showed evidence of self-interaction and displayed the characteristic spectra of an amphipathic α helix in the helix-stabilizing solvent trifluoroethanol. Disrupting the integrity of this α helix in the E4orf6 protein by proline substitutions or by removing amino acids 241 through 250 abolished its ability to direct the E1B 55-kDa protein to the nucleus when both proteins were transiently expressed in HeLa cells. Expression of E4orf6 variants that failed to direct nuclear localization of the E1B 55-kDa protein failed to enhance replication of the E4 mutant virus, dl1014, whereas expression of the wild-type E4orf6 protein restored growth of dl1014 to near-wild-type levels. These results suggest that the E4orf6 protein contains an arginine-faced, amphipathic α helix that is critical for a functional interaction with the E1B 55-kDa protein in the cell and for the function of the E4orf6 protein during a lytic infection. PMID:10233919

  2. Calorimetric and computational study of enthalpy of formation of 3,6-dibutanoic-1,2,4,5-tetroxane.

    PubMed

    Romero, J M; Ayala, D A; Jorge, N L; Gómez-Vara, M E; Castro, E A; Jubert, A H

    2005-10-15

    A thermochemical a rather simple experimental technique method, is used to determine the enthalpy of the formation of 3,6-dibutanoic-1,2,4,5-tetroxane. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is found for the ab initio calculation at the 6-311G basis set level. Some possible extensions of the present procedure are pointed out.

  3. Synthesis and oxidation behavior of 2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol, a multifunctional oxatocopherol-type antioxidant.

    PubMed

    Rosenau, Thomas; Potthast, Antje; Elder, Thomas; Lange, Thomas; Sixta, Herbert; Kosma, Paul

    2002-05-31

    2,4,5,7,8-Pentamethyl-4H-1,3-benzodioxin-6-ol (PBD, 1) is a novel 3-oxa-tocopherol-type stabilizer, which is obtained as a mixture of two diastereomers by condensation of trimethylhydroquinone with acetaldehyde in an acid-catalyzed reaction. The oxidation behavior of 1 is governed by the amount of water available. In aqueous media, 1 is oxidized by one oxidation equivalent to 2,5-dihydroxy-3,4,6-trimethylacetophenone (3) via 2-(1-hydroxyethyl)-3,5,6-trimethylbenzo-1,4-quinone (2). The acid-catalyzed conversion of 2 into 3 proceeds in solution with first-order kinetics with regard to 2 but works also in solid phase. Oxidation in the presence of just 1 equiv of water produces acetophenone 3 as well, but according to a different mechanism involving o-quinone methide 5 and styrene derivative 6, from which finally acetaldehyde is released. A [1,5]-sigmatropic proton shift from the C-4a methyl group to the exocyclic methylene group in 5 causes formation of 6, as demonstrated by labeling experiments. In addition, the presence of both intermediates was proven by hetero-Diels-Alder trapping reactions. In the absence of water, oxidation of 1 produces chromenone 10 via the intermediates 5 and 6 and chromanone 9, and oxidation of 9 to 10 is preferred to oxidation of starting material 1. When the formation of an exocyclic methylene group at C-4 is impossible as a result of structural prerequisites, as in the diphenyl derivative 12, the initially generated o-quinone methide 5 cannot form 6 but undergoes dimerization to spiro-compounds. The transformation of p-quinone 2 into acetophenone 3 might contribute to the chemistry of tocopherols oxidized at C-4, i.e., 4-hydroxy-alpha-tocopherol and 4-oxo-alpha-tocopherol, which have been proposed as precursors of natural vitamin E metabolites.

  4. Structure and functional properties of Norrin mimic Wnt for signalling with Frizzled4, Lrp5/6, and proteoglycan

    PubMed Central

    Chang, Tao-Hsin; Hsieh, Fu-Lien; Zebisch, Matthias; Harlos, Karl; Elegheert, Jonathan; Jones, E Yvonne

    2015-01-01

    Wnt signalling regulates multiple processes including angiogenesis, inflammation, and tumorigenesis. Norrin (Norrie Disease Protein) is a cystine-knot like growth factor. Although unrelated to Wnt, Norrin activates the Wnt/β-catenin pathway. Signal complex formation involves Frizzled4 (Fz4), low-density lipoprotein receptor related protein 5/6 (Lrp5/6), Tetraspanin-12 and glycosaminoglycans (GAGs). Here, we report crystallographic and small-angle X-ray scattering analyses of Norrin in complex with Fz4 cysteine-rich domain (Fz4CRD), of this complex bound with GAG analogues, and of unliganded Norrin and Fz4CRD. Our structural, biophysical and cellular data, map Fz4 and putative Lrp5/6 binding sites to distinct patches on Norrin, and reveal a GAG binding site spanning Norrin and Fz4CRD. These results explain numerous disease-associated mutations. Comparison with the Xenopus Wnt8–mouse Fz8CRD complex reveals Norrin mimics Wnt for Frizzled recognition. The production and characterization of wild-type and mutant Norrins reported here open new avenues for the development of therapeutics to combat abnormal Norrin/Wnt signalling. DOI: http://dx.doi.org/10.7554/eLife.06554.001 PMID:26158506

  5. Discovery of a Series of 5,11-Dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-ones as Selective PI3K-δ/γ Inhibitors.

    PubMed

    Ferguson, Fleur M; Ni, Jing; Zhang, Tinghu; Tesar, Bethany; Sim, Taebo; Kim, Nam Doo; Deng, Xianming; Brown, Jennifer R; Zhao, Jean J; Gray, Nathanael S

    2016-10-13

    Dual inhibition of PI3K-δ and PI3K-γ is an established therapeutic strategy for treatment of hematological malignancies. Reported molecules targeting PI3K-δ/γ selectively are chemically similar and based upon isoquinolin-1(2H)-one or quinazolin-4(3H)-one scaffolds. Here we report a chemically distinct series of potent, selective PI3K-δ/γ inhibitors based on a 5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one scaffold with comparable biochemical potency and cellular effects on PI3K signaling. We envisage these molecules will provide useful leads for development of next-generation PI3K-δ/γ targeting therapeutics.

  6. 40 CFR 721.8965 - 1H-Pyrole-2, 5-dione, 1-(2,4,6-tribromophenyl)-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.8965 1H-Pyrole-2, 5-dione, 1-(2,4,6-tribromophenyl)-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  7. Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations.

    PubMed

    Fredj, A Ben; Day, G M

    2015-08-01

    Lattice energy calculations using a model potential were performed to model the crystal structures of cis-1,2,3,6- and 3,4,5,6-tetrahydrophthalic (THP) anhydrides. The optimized molecular models using the DFT method at the B3LYP/6-31G** level were found consistent with the available experimental evidence and allowed all differences observed in crystal packing between cis-1,2,3,6- and 3,4,5,6-THP anhydrides to be reproduced. Calculations provide evidence for the presence of dipole-dipole C=O⋯C=O intermolecular interactions and support the idea that the molecules distort from their ideal geometries, improving packing in both crystals. The search for minima in the lattice energy of both crystals amongst the more common space groups with Z' = 1, using a simulated annealing crystal structure prediction procedure followed by lattice energy minimization showed that the observed structure of 3,4,5,6-THP anhydride (Z' = 2) is the thermodynamically most stable, and allowed us to justify why 3,4,5,6-THP anhydride crystallizes in such a complex structure with 16 molecules in the unit cell. The computational model was successful in predicting the second observed form at 173 K for cis-1,2,3,6-THP anhydride as a polymorph, and could predict several hypothetical structures with Z' = 1 that appear competitive with the observed structures. The results of phonon estimates of zero point intermolecular vibrational energy and entropy suggest that crystal structures of cis-1,2,3,6-THP anhydride cannot be predicted solely on the basis of lattice energy; factors other than thermodynamics favor the observed structures.

  8. Synthesis, antitubercular, antifungal and antibacterial activities of 6-substituted phenyl-2-(3'-substituted phenyl pyridazin-6'-yl)-2,3,4,5-tetrahydropyridazin-3-one.

    PubMed

    Islam, Mojahidul; Siddiqui, Anees A; Rajesh, Ramadoss

    2008-01-01

    A series of 6-substituted phenyl-2-(3'-substituted phenyl pyridazin-6'-yl)-2,3,4,5-tetrahydropyridazin-3-ones has been synthesized. An appropriate aromatic hydrocarbon reacts with succinic anhydride in presence of AlCl3 to yield beta-aroyl propionic acid. The corresponding acid was cyclized with hydrazine hydrate to give 6-(substituted aryl)-2,3,4,5-tetrahydro-3-pyridazinone, which was heated on steam bath with phosphorus(V) oxychloride to yield 3-chloro 6-substituted phenyl pyridazine. This intermediate after reaction with hydrazine hydrate was converted into 3-hydrazino-6-substituted phenyl pyridazine. The resulting product was converted into 6-substituted phenyl-2-(3'-substituted phenyl pyridazin-6'-yl)-2,3,4,5-tetrahydropyridazin-3-one by reacting with substituted aroyl propionic acid. Spectral data (IR, NMR, mass spectra) confirmed the structures of the synthesized compounds. The synthesized compounds were investigated for their in vitro antitubercular, antifungal and antibacterial activities. The results indicated that the synthesized compounds have mild to potent activities with reference to their appropriate reference standards.

  9. Distribution and excretion of 2,2',3,4',5,5',6-heptachlorobiphenyl (CB187) and its metabolites in rats and guinea pigs.

    PubMed

    Ohta, Chiho; Haraguchi, Koichi; Kato, Yoshihisa; Endo, Tetsuya; Kimura, Osamu; Koga, Nobuyuki

    2015-01-01

    4-Hydroxy (OH)-2,2',3,4',5,5',6-heptachlorobiphenyl (CB187) is a polychlorinated biphenyl (PCB) metabolite present in human serum at the highest concentration of the PCB metabolites. Our previous study demonstrated that CB187 was metabolized by rat and guinea pig liver microsomes to the major metabolite 4'-OH-2,2',3,3',5,5',6-heptachlorobiphenyl (CB178), and the two minor metabolites 4-OH-CB187 and 4'-OH-2,2',3,5,5',6-hexachlorobiphenyl (CB151). In this study, the distribution of these metabolites in serum, liver and kidney, and their fecal excretion, were examined in rats and guinea pigs intraperitoneally dosed with CB187. Similarly to the in vitro study, 4'-OH-CB178 was a major metabolite in the liver, serum and feces of both animal species on day 4 after CB187 injection, and the level in the liver was about 20 times higher in untreated guinea pigs than in untreated rats. In addition, 4-OH-CB187, a minor metabolite, was detected in the serum and kidneys, but not in the feces, of both guinea pigs and rats. Another minor metabolite, 4'-OH-CB151, was detected at a lower level only in guinea pig feces; little was found in the serum or liver of either animals. Over the 30d following CB187 injection into guinea pigs, 4'-OH-CB178 and 4-OH-CB187 in the serum was observed at higher level on day 4 and day 16 after injection, respectively. The majority of the 4'-OH-CB178 was rapidly excreted to the feces following unmetabolized CB187, whereas 4-OH-CB187 was not found in guinea pig feces and liver during 30d. These results support previous reports that 4-OH-CB187 is retained persistently in animal blood.

  10. Experimental and theoretical study of the ion-ion mutual neutralization reactions Ar++SFn- (n=6, 5, and 4)

    NASA Astrophysics Data System (ADS)

    Bopp, Joseph C.; Miller, Thomas M.; Viggiano, Albert A.; Troe, Jürgen

    2008-08-01

    The ion-ion mutual neutralization reactions Ar++SFn--->Ar+SFn (n=6, 5, and 4) have been studied in a flowing afterglow-Langmuir probe (FALP) apparatus at 300 K and 1 Torr of He buffer gas. Electron concentrations and product ion fractions were measured, and neutralization rate constants of 4.0×10-8, 3.8×10-8, and 4×10-8 cm3 s-1 for SF6-, SF5-, and SF4-, respectively, were derived, with uncertainties of +/-25% (+/-35% for SF4-). During the neutralization process, excited neutrals are generated that are able to dissociate to neutral fragments. In the case of SF6, the formation of SF5 and SF4, and similarly in the case of SF5, the formation of SF4 and SF3 were observed and quantified. The mechanism of primary and secondary reaction was analyzed in detail, and rate constants for the dissociative electron attachments e-+SF5-->F-+SF4 (k=3×10-9 cm3 s-1,+/-40%) and e-+SF3-->F-+SF2 (k=2×10-8 cm3 s-1,+400%,-75%) were also derived. The experimental ion-ion neutralization rate constants were found to be in good agreement with estimates from an optimum two-state double-passage Landau-Zener model. It was also found that energy partitioning in the neutralization is related to the extent of electronic excitation of Ar generated by the electron transfer processes.

  11. Expanding the Chemistry of Actinide Metallocene Bromides. Synthesis, Properties and Molecular Structures of the Tetravalent and Trivalent Uranium Bromide Complexes: (C5Me4R)2UBr2, (C5Me4R)2U(O-2,6-iPr2C6H3)(Br), and [K(THF)][(C5Me4R)2UBr2] (R = Me, Et)

    DOE PAGES

    Lichtscheidl, Alejandro Gaston; Pagano, Justin K.; Scott, Brian Lindley; ...

    2016-01-06

    The organometallic uranium species (C5Me4R)2UBr2 (R = Me, Et) were obtained by treating their chloride analogues (C5Me4R)2UCl2 (R = Me, Et) with Me3SiBr. Treatment of (C5Me4R)2UCl2 and (C5Me4R)2UBr2 (R = Me, Et) with K(O-2,6-iPr2C6H3) afforded the halide aryloxide mixed-ligand complexes (C5Me4R)2U(O-2,6-iPr2C6H3)(X) (R = Me, Et; X = Cl, Br). Complexes (C5Me4R)2U(O-2,6-iPr2C6H3)(Br) (R = Me, Et) can also be synthesized by treating (C5Me4R)2U(O-2,6-iPr2C6H3)(Cl) (R = Me, Et) with Me3SiBr, respectively. Reduction of (C5Me4R)2UCl2 and (C5Me4R)2UBr2 (R = Me, Et) with KC8 led to isolation of uranium(III) “ate” species [K(THF)][(C5Me5)2UX2] (X = Cl, Br) and [K(THF)0.5][(C5Me4Et)2UX2] (X = Cl, Br), which canmore » be converted to the neutral complexes (C5Me4R)2U[N(SiMe3)2] (R = Me, Et). Analyses by nuclear magnetic resonance spectroscopy, X-ray crystallography, and elemental analysis are also presented.« less

  12. Test Plans. Lightweight Durable TPS: Tasks 1,2,4,5, and 6

    NASA Technical Reports Server (NTRS)

    Greenberg, H. S.; Tu, Tina

    1994-01-01

    The objective of this task is to develop the fluted core flexible blankets, also referred to as the Tailorable Advanced Blanket Insulation (TABI), to a technology readiness level (TRL) of 6. This task is one of the six tasks under TA 3, Lightweight Durable TPS study, of the Single Stage to Orbit (SSTO) program. The purpose of this task is to develop a durable and low maintenance flexible TPS blanket material to be implemented on the SSTO vehicle.

  13. Thermally stable compositions including 2,4,8,10-tetranitro-5H-pyrido[3',2':4,5][1,2,3]triazolo[1,2-a]benzotriazo- l-6-ium, inner salt

    DOEpatents

    Hiskey, Michael A.; Huynh, My Hang

    2010-01-26

    An explosive formulation including 2,4,8,10-tetranitro-5H-pyrido[3',2':4,5][1,2,3]triazolo[1,2-a]benzotriazo- l-6-ium, inner salt and a high temperature binder is disclosed together with a process of preparing 2,4,8,10-tetranitro-5H-pyrido[3',2':4,5][1,2,3]triazolo[1,2-a]benzotriazo- l-6-ium, inner salt.

  14. Design, synthesis, and preclinical evaluation of new 5,6- (or 6,7-) disubstituted-2-(fluorophenyl)quinolin-4-one derivatives as potent antitumor agents.

    PubMed

    Chou, Li-Chen; Tsai, Meng-Tung; Hsu, Mei-Hua; Wang, Sheng-Hung; Way, Tzong-Der; Huang, Chi-Hung; Lin, Hui-Yi; Qian, Keduo; Dong, Yizhou; Lee, Kuo-Hsiung; Huang, Li-Jiau; Kuo, Sheng-Chu

    2010-11-25

    Our previous exploration of 2-phenylquinolin-4-ones (2-PQs) has led to an anticancer drug candidate 2-(2-fluorophenyl)-6,7-methylenedioxyquinolin-4-one monosodium phosphate (CHM-1-P-Na). In order to develop additional new drug candidates, novel 2-PQs were designed, synthesized, and evaluated for cytotoxic activity. Most analogues, including 1b, 2a,b, 3a,b, 4a,b, and 5a,b, exhibited significant inhibitory activity (IC(50) of 0.03-8.2 μM) against all tested tumor cell lines. As one of the most potent analogue, 2-(3-fluorophenyl)-5-hydroxy-6-methoxyquinolin-4-one (3b) selectively inhibited 14 out of 60 cancer cell lines in a National Cancer Institute (NCI) evaluation. Preliminary mechanism of action study suggested that 3b had a significant effect on the tyrosine autophosphorylation of insulin-like growth factor-1 receptor (IGF-1R). Safety pharmacology profiling of 3b showed no significant effect on normal biological functions of most enzymes tested. Furthermore, sodium 2-(3-fluorophenyl)-6-methoxy-4-oxo-1,4-dihydroquinolin-5-yl phosphate (15), the monophosphate of 3b, exceeded the activity of doxorubicin and was comparable to CHM-1-P-Na in a Hep3B xenograft nude mice model. In summary, 15 is a promising clinical candidate and is currently under preclinical study.

  15. Chapter A5. Section 6.4.B. Low-Level Mercury

    USGS Publications Warehouse

    Lewis, Michael Edward; Brigham, Mark E.

    2004-01-01

    Collecting and processing water samples for analysis of mercury at a low (subnanogram per liter) level requires use of ultratrace-level techniques for equipment cleaning, sample collection, and sample processing. Established techniques and associated quality-assurance (QA) procedures for the collection and processing of water samples for trace-element analysis at the part-per-billion level (NFM 3-5) are not adequate for low-level mercury samples. Modifications to the part-per-billion procedures are necessary to minimize contamination of samples at a typical ambient mercury concentration, which commonly is at the subnanogram-per-liter level.

  16. Vicarious nucleophilic substitution using 4-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxylamine to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

    Mitchell, A.R.; Pagoria, P.F.; Schmidt, R.D.

    1997-05-27

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0 and 50 C for between about 0.1 and 24 hr, a trinitroaromatic compound of the structure shown where X, Y, and Z are each independently selected from the group consisting of -H and -NH{sub 2}, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen; with an effective amount of 1-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxamine to produce DATB or TATB; in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present or when hydroxylamine or its O-alkyl derivatives replace ATA primarily DATB is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are important and useful specialty explosives and intermediates for other materials.

  17. Vicarious nucleophilic substitution using 4-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxylamine to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

    Mitchell, Alexander R.; Pagoria, Philip F.; Schmidt, Robert D.

    1997-01-01

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,-trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0.degree. and 50.degree. C. for between about 0.1 and 24 hr, a trinitroaromatic compound of structure V: ##STR1## wherein X, Y, and Z are each independently selected from the group consisting of --H and --NH.sub.2, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen; with an effective amount of 1-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxamine to produce DATB or TATB; in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present or when hydroxylamine or its O-alkyl derivatives replace ATA primarily DATB is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are important and useful specialty explosives and intermediates for other materials.

  18. Synthesis and antiparasitic and antitumor activity of 2, 4-diamino-6-(arylmethyl)-5,6,7,8-tetrahydroquinazoline analogues of piritrexim.

    PubMed

    Rosowsky, A; Papoulis, A T; Forsch, R A; Queener, S F

    1999-03-25

    Nineteen previously undescribed 2,4-diamino-6-(arylmethyl)-5,6,7, 8-tetrahydroquinazolines (5a-m, 10-12) were synthesized as part of a larger effort to assess the therapeutic potential of lipophilic dihydrofolate reductase (DHFR) inhibitors against opportunistic infections of AIDS. Condensation of appropriately substituted (arylmethyl)triphenylphosphoranes with 4, 4-ethylenedioxycyclohexanone, followed by hydrogenation (H2/Pd-C) and acidolysis, yielded the corresponding 4-(arylmethyl)cyclohexanones, which were then condensed with cyanoguanidine to form the tetrahydroquinazolines. Three simple 2, 4-diamino-6-alkyl-5,6,7,8-tetrahydroquinazoline model compounds (9a-c) were also prepared in one step from commercially available 4-alkylcyclohexanones by this method. Enzyme inhibition assays against rat liver DHFR, Pneumocystis carinii DHFR, and the bifunctional DHFR-TS enzyme from Toxoplasma gondii were carried out, and the selectivity ratios IC50(rat)/IC50(P. carinii) and IC50(rat)/IC50(T. gondii) were compared. The three most potent inhibitors of P. carinii DHFR were the 2,5-dimethoxybenzyl (5j), 3, 4-dimethoxybenzyl (5k), and 3,4,5-trimethoxybenzyl (5l) analogues, with IC50 values of 0.057, 0.10, and 0.091 microM, respectively. The remaining compounds generally had IC50 values in the 0.1-1.0 microM range. However all the compounds were more potent against the rat liver enzyme than the P. carinii enzyme and thus were nonselective. The T. gondii enzyme was always more sensitive than the P. carinii enzyme, with most of the analogues giving IC50 values of 0.01-0.1 microM. Moderate 5-10-fold selectivity for T. gondii versus rat liver DHFR was observed with five compounds, the best combination of potency and selectivity being achieved with the 2-methoxybenzyl analogue 5d, which had an IC50 of 0.014 microM and a selectivity ratio of 8.6. One compound (5l) was tested for antiproliferative activity against P. carinii trophozoites in culture at a concentration of 10 microgram

  19. Synthesis, crystal structures and characterization of four coordination polymers based on 5-amino-2,4,6-triiodoisophthalic acid

    SciTech Connect

    Zhang Koulin; Chang Yan; Zhang Jingbo; Yuan Limin; Deng Ye; Diao Guowang; Ng, Seik Weng

    2011-05-15

    One homochiral 1D coordination polymer [Cu(ATIBDC)(2,2'-bipy)].3H{sub 2}O.CH{sub 3}OH (1) and three achiral 1D coordination polymers: [Cd(ATIBDC)(2,2'-bipy)(H{sub 2}O)].3H{sub 2}O (2), [Cd(ATIBDC)(phen)(H{sub 2}O)].4H{sub 2}O (3), and [Mn(ATIBDC)(phen){sub 2}].5H{sub 2}O (4) have been synthesized and characterized (H{sub 2}ATIBDC=5-amino-2,4,6-triiodoisophthalic acid, 2,2'-bipy=2,2'-bipyridine, and phen=1,10-phenanthroline). Extended high dimensional network architectures are further constructed with the help of weak secondary interactions, such as hydrogen bonding, aromatic stacking, and halogen bonding (C-I..{pi} and C-I...N/O). Complex 1 crystallizes in the monoclinic system with chiral space group P2(1) and exhibits a right-handed 2{sub 1} helical chain structure. The homochirality of 1 was confirmed by CD spectrum. Interestingly, two new configurations of decameric water cluster are found in 3 and 4. The acyclic tetrameric cluster (H{sub 2}O){sub 3}(CH{sub 3}OH) in 1 and (H{sub 2}O){sub 4} in 2 array into highly ordered helical infinite chains. Thermal stabilities of all the complexes have been studied. Solid state fluorescent properties of the Cd(II) complexes have been explored. -- Graphical abstract: The synthesis, crystal structures and characterization of one 1D homochiral coordination polymer and three achiral 1D coordination polymers with 5-amino-2,4,6-triiodoisophthalic acid (H{sub 2}ATIBDC) are reported. Display Omitted highlights: > Four 1D coordination polymers with 5-amino-2,4,6-triiodoisophthalate are reported. > The halogen bonds play important roles in the supramolecular assembly. > Solid state fluorescent properties of the Cd(II) complexes are explored.

  20. The electronic structure and spin polarization of bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II)

    NASA Astrophysics Data System (ADS)

    Wisbey, David Scott

    The electronic structure of bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II) (or Cu(CNdpm)2), (C24H36N2O 4Cu, Cu(II)) is spin polarized. Spin polarization was observed in molecular thin films of the metal organic molecule bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II) (or Cu(CNdpm)2), (C24H36N2O 4Cu, Cu(II)) deposited on Co(111) using spin polarized photoemission. The spin polarization of Cu(CNdpm)2 deposited on Co(111) is coverage dependent, but deviates from the mean field (Ginzburg-Landau) model for a simple paramagnet on a ferromagnet. The results are, nonetheless, seen to be consistent with magnetometry and the predicted density of states. Weak ferromagnetic interaction is implicated between molecules by a positive Weiss constant. A nonzero coercivity is observed when an external magnetic field is applied. For Cu(CNdpm)2 deposited on Co(111), the induced spin polarization asymmetry was found to favor select molecular orbitals consistent with calculations. The results indicate a strong influence of the ferromagnetic Co(111) substrate and some extramolecular coupling. The metal-organic molecule bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II) (Cu(CNdpm)2), (C24H36N2O 4Cu, Cu(II)), is a copper spin ½ system with a magnetic moment of 1.05+/-0.04 muB per molecule, slightly smaller than the 1.215+0.02 muB per molecule for the larger size copper spin ½ system C36H 48N4O4Cu * C4H8O (bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II) 4,4'-bipyridylethene * THF). There is generally good agreement between photoemission from vapor deposited thin films of the C24H36N 2O4Cu on Cu(111) and Co(111) and model calculations. Although this molecule is expected to have a gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, the molecule remains surprisingly well screened in the photoemission final state. Using light polarization dependent angle-resolved photoemission, the metal

  1. Sequestration of human muscarinic acetylcholine receptor hm1-hm5 subtypes: effect of G protein-coupled receptor kinases GRK2, GRK4, GRK5 and GRK6.

    PubMed

    Tsuga, H; Okuno, E; Kameyama, K; Haga, T

    1998-03-01

    Sequestration of porcine muscarinic acetylcholine receptor m2 subtypes (m2 receptors) expressed in COS-7 cells is facilitated by coexpression of G protein-coupled receptor kinases 2 (GRK2). We examined the effect of coexpression of GRK2, GRK4 delta, GRK5 and GRK6 on sequestration of human m1-m5 receptors expressed in COS-7 cells, which was assessed as loss of [3H]N-methylscopolamine binding activity from the cell surface. Sequestration of m4 receptors as well as m2 receptors was facilitated by coexpression of GRK2 and attenuated by coexpression of the dominant negative form of GRK2 (DN-GRK2). Sequestration of m3 and m5 receptors also was facilitated by coexpression of GRK2 but not affected by coexpression of DN-GRK2. On the other hand, proportions of sequestered m1 receptors were not significantly different with coexpression of GRK2 and DN-GRK2. GRK4 delta, GRK5 and GRK6 did not facilitate sequestration of m1-m5 receptors in COS-7 cells, except that the sequestration of m2 receptors tended to be facilitated by coexpression of GRK4 delta, GRK5 and GRK6. However, coexpression of GRK4 delta, GRK5, but not GRK6, in BHK-21 cells facilitated sequestration of m2, but not m3, receptors. These results indicate that the effect of GRK2 to facilitate receptor sequestration is not restricted to m2 receptors but is generalized to other muscarinic receptors except m1 receptors and that other kinases, including GRK4 delta, GRK5 and endogenous kinase(s) in COS-7 cells, also contribute to sequestration of m2 and m4 receptors.

  2. Structural stability, NH 2 inversion and vibrational assignments of 2,4,6-trichloroaniline and 2,3,5,6-tetrachloroaniline

    NASA Astrophysics Data System (ADS)

    Badawi, Hassan M.; Förner, Wolfgang; Al-Saadi, Abdulaziz A.

    2009-12-01

    The structural stability of aniline, 2,4,6-trichloroaniline and 2,3,5,6-tetrachloroaniline was investigated by DFT-B3LYP and ab initio MP2 and MP4(SDQ) calculations with the 6-311G∗∗ basis set. From the calculations the three molecules were predicted to exist predominantly in a symmetric near-planar structure. The NH 2 inversion barrier was estimated from the MP2/6-311G∗∗ level of theory to be about 9.6 kJ/mol for aniline, 5.9 kJ/mol for the trichloro and 4.6 kJ/mol for the tetrachloro derivatives. The line intensities of the ring breathing and the C sbnd Cl stretching modes were shown to have a great dependence on the number of chlorine atoms on the benzene ring. The relative change in Raman line intensity of the C sbnd Cl stretching mode was explained on the basis of the inductive effect of the chlorine atoms on the benzene ring. The vibrational frequencies were computed at the DFT-B3LYP level and the infrared and Raman spectra for each molecule were calculated. Complete vibrational assignments were made on the basis of normal coordinate analyses and potential energy distributions for the two chloroanilines.

  3. Supercritical fluid extraction of 2,4,6-trinitrotoluene and 1,3,5-trinitrobenzene from soil

    SciTech Connect

    Wujcik, C.E.; Seiber, J.N.

    1996-07-01

    Optimization of a methanol-modified supercritical fluid extraction (SFE) technique using carbon dioxide has resulted in the effective recovery of 2,4,6-trinitrotoluene (TNT) and 1,3,5-trinitrobenzene (TNB) from spiked and native soils. Several parameters, including modifier concentration, temperature, density, and static and dynamic extraction time were varied independently to determine the effect of each on analyte recovery. The optimal SFE conditions are: 5% methanol, 150{degree}C, 7500 PSI, 5 minutes static extraction and 15 minutes dynamic extraction. Samples were analyzed by gas chromatography using electron-capture detection (ECD). SFE quantitatively recovered both TNT and TNB from the soil matrix in considerably less time than conventional Soxhlet extraction with ethyl acetate and sonication with acetonitrile. 12 refs., 4 figs., 5 tabs.

  4. Observation and analysis of the SF6ν2 + ν45 band: Improved parameters for the v5 = 1 state

    NASA Astrophysics Data System (ADS)

    Faye, M.; Boudon, V.; Loëte, M.; Roy, P.; Manceron, L.

    2016-07-01

    In this paper, we present the high resolution analysis of the weak ν2 +ν45 band of SF6 around 735 cm-1. The spectra were recorded on the AILES Beamline at the SOLEIL Synchrotron facility using a cryogenic multipass cell coupled to a Bruker 125HR spectrometer with a maximum resolution of 0.00102 cm-1. For this band, we worked with 4 mbar of SF6 at a temperature of 223 ± 2 K. The optical path length was fixed to 141 m and the spectrum recorded with 0.001 cm-1 of resolution. A new, cold spectrum of the ν2 +ν4 band was also collected at 153 K, 15-m path length, and 0.0015 cm-1 resolution. The analysis was performed by using the Dijon group XTDS and SPVIEW software, based on tensorial formalism. We achieved correct simulation and line position assignments of the ν2 +ν45 band, by gathering ν2 +ν4 data and ν5 Raman data. We could assign 3553 transition for ν2 +ν45 with a standard deviation of 1.292 ×10-3 cm-1. This analysis also helped improve the v2 = v4 = 1 level and the v5 = 1 fundamental level v2 = v4 = 1.

  5. Tomato Transcription Factors Pti4, Pti5, and Pti6 Activate Defense Responses When Expressed in Arabidopsis

    PubMed Central

    Gu, Yong-Qiang; Wildermuth, Mary C.; Chakravarthy, Suma; Loh, Ying-Tsu; Yang, Caimei; He, Xiaohua; Han, Yu; Martin, Gregory B.

    2002-01-01

    The Pti4, Pti5, and Pti6 proteins from tomato were identified based on their interaction with the product of the Pto disease resistance gene, a Ser-Thr protein kinase. They belong to the ethylene-response factor (ERF) family of plant-unique transcription factors and bind specifically to the GCC-box cis element present in the promoters of many pathogenesis-related (PR) genes. Here, we show that these tomato ERFs are localized to the nucleus and function in vivo as transcription activators that regulate the expression of GCC box–containing PR genes. Expression of Pti4, Pti5, or Pti6 in Arabidopsis activated the expression of the salicylic acid–regulated genes PR1 and PR2. Expression of jasmonic acid– and ethylene-regulated genes, such as PR3, PR4, PDF1.2, and Thi2.1, was affected differently by each of the three tomato ERFs, with Arabidopsis-Pti4 plants having very high levels of PDF1.2 transcripts. Exogenous application of salicylic acid to Arabidopsis-Pti4 plants suppressed the increased expression of PDF1.2 but further stimulated PR1 expression. Arabidopsis plants expressing Pti4 displayed increased resistance to the fungal pathogen Erysiphe orontii and increased tolerance to the bacterial pathogen Pseudomonas syringae pv tomato. These results indicate that Pti4, Pti5, and Pti6 activate the expression of a wide array of PR genes and play important and distinct roles in plant defense. PMID:11971137

  6. Spectral measurements from 1.6 micro to 5.4 micro of natural surfaces and clouds.

    PubMed

    Hovis, W A; Tobin, M

    1967-08-01

    A spectrometer, utilizing an interference filter wedge, has been used to obtain spectra of reflected solar and emitted thermal radiation from earth in the wavelength interval 1.6 micro to 5.4 micro. Measurements were made, from a jet aircraft, of characteristic spectra of a wide variety of surface and cloud conditions during day and night flights. Measurements made concurrently from the airplane and the Nimbus II meteorological satellite verified the accuracy of the Nimbus measurements.

  7. Synthesis, in vitro antimycobacterial evaluation and docking studies of some new 5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one schiff bases.

    PubMed

    Malothu, Narender; Bhandaru, Jaswanth S; Kulandaivelu, Umasankar; Jojula, Malathi; Adidala, Raghuram Reddy; K R, Umadevi; A V N, Dusthackeer; Kaki, Venkat Rao; Akkinepally, Raghuram R

    2016-02-01

    Development of multidrug resistant (MDR) and extensively drug resistant (XDR) tuberculosis (TB) has been considered as major health burden, globally. In order to develop novel, potential molecules against drug resistant TB, twenty two (22) new 3-substituted-7-benzyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one (6a-k) and 3-substituted-7-benzyl-2-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one (7a-k) derivatives were designed and synthesized by using appropriate synthetic protocols. Pantothenate synthetase (PS) was considered as the target for the molecular docking studies and evaluated the binding pattern at active site, as PS plays a significant role in the biosynthesis of pantothenate in Mycobacterium tuberculosis (MTB). The preliminary in vitro antibacterial screening of test compounds was carried out against two strains of Gram-positive (Bacillus subtilis and Staphylococcus aureus) and Gram-negative (Escherichia coli and Klebsiella pneumoniae) bacteria. The antimycobacterial screening was performed against MTB H37Rv and an isoniazid-resistant clinical isolate of MTB. The compounds 6b, 6c, 6d, 6k, 7b, 7c, 7d and 7k exhibited promising antibacterial activity MIC in the range of 15-73 μM against all bacterial strains used and compounds 6d and 7b showed antimycobacterial activity (IC50 <340 μM in LRP assay) and (MIC <9 μM in broth microdilution method).

  8. 6-Bromo-3-methyl-1H-imidazo[4,5-b]pyridin-2(3H)-one

    PubMed Central

    Ghacham, Hend Bel; Rodi, Youssef Kandri; Capet, Frédéric; Essassi, El Mokhtar; Ng, Seik Weng

    2010-01-01

    The title compound, C7H6BrN3O, was obtained from the reaction of 6-bromo-1H-imidazo[4,5-b]pyridin-2(3H)-one with methyl iodide. All non-H atoms lie in a common plane [r.m.s deviation = 0.017 (1) Å]. The amino group is a hydrogen-bond donor to the carbonyl group of an inversion-related mol­ecule, the pair of hydrogen bonds giving rise to a hydrogen-bonded dimer. PMID:21579134

  9. Synthesis and chemistry of 4,5-dihydrothieno[3,2-b]pyrrol-6-one--a heteroindoxyl.

    PubMed

    Gaywood, Alexander P; McNab, Hamish

    2009-06-05

    Flash vacuum pyrolysis (FVP) of 2-acetyl-3-azidothiophene gives 3-methylthieno[3,2-c]isoxazole as the major product at a furnace temperature of 350 degrees C whereas at temperatures above 550 degrees C the new heteroindoxyl 4,5-dihydrothieno[3,2-b]pyrrol-6-one is exclusively formed. The heteroindoxyl exists predominantly as the keto tautomer. It is O-protonated by TFA, N-acetylated by acetic anhydride, N-nitrosated by nitrous acid, and provides an N-methylene Meldrum's acid derivative on treatment with methoxymethylene Meldrum's acid. Reactions of 4,5-dihydrothieno[3,2-b]pyrrol-6-one with diazonium salts, with isatin, and with dimethyl acetylenedicarboxylate take place at the methylene position to provide a hydrazone, an indirubin analogue, and a succinate derivative, respectively. Oxidation of 4,5-dihydrothieno[3,2-b]pyrrol-6-one gives a heteroindigotin, which shows a hypsochromic shift in the UV spectrum, relative to indigotin itself.

  10. Coordination chemistry of verdazyl radicals: group 12 metal (Zn, Cd, Hg) complexes of 1,4,5,6-tetrahydro-2,4-dimethyl-6-(2 pyridiyl)-1,2,4,5-tetrazin -3(2H)-one (pvdH3) and 1,5-dimethyl-3-(2 pyridil)-6-oxoverdazyl (pvd).

    PubMed

    Brook, D J; Fornell, S; Stevens, J E; Noll, B; Koch, T H; Eisfeld, W

    2000-02-07

    Ferricyanide oxidation of 1,4,5,6-tetrahydro-2,4-dimethyl-6-(2'-pyridyl)-1,2,4,5-tetrazin-3(2H)-one (pvdH3) produces the stable chelating free radical 1,5-dimethyl-3-(2'-pyridyl)-6-oxoverdazyl (pvd) as an orange solid. Combination of group 12 metal halides with the ligand pvdH3 in acetonitrile results in precipitation of metal complexes. The mercuric chloride complex crystallizes in the monoclinic space group P2(1/c) with unit cell dimensions a = 8.5768(8) A, b = 19.1718(17) A, c = 8.5956(8) A, beta = 90.405 degrees, and V = 1413.4(2) A3. The mercuric ion is tricoordinate with a distorted trigonal planar geometry. Cadmium iodide and zinc chloride induce ring opening of the tetrazine resulting in pentacoordinate complexes of a hydrazone ligand. The cadmium iodide complex crystallizes in the triclinic space group P1 with cell dimensions a = 7.7184(8) A, b = 8.0240(9) A, c = 13.348(2) A, alpha = 97.876(4) degrees, beta = 95.594(6) degrees, gamma = 107.304(6) degrees, and V = 773.40(21) A3. Oxidation of all three metal complexes produces verdazyl radicals. Metal coordination is indicated by small changes in the EPR spectrum and by changes in the UV-visible spectrum, in particular the changes in the position of bands in the visible region. The metal halide-pvd complexes can also be synthesized by direct combination of metal halides with the free radical.

  11. Molecular analysis of the VP7, VP4, VP6, NSP4, and NSP5/6 genes of a buffalo rotavirus strain: identification of the rare P[3] rhesus rotavirus-like VP4 gene allele.

    PubMed

    Martella, V; Ciarlet, M; Pratelli, A; Arista, S; Terio, V; Elia, G; Cavalli, A; Gentile, M; Decaro, N; Greco, G; Cafiero, M A; Tempesta, M; Buonavoglia, C

    2003-12-01

    We report the detection and molecular characterization of a rotavirus strain, 10733, isolated from the feces of a buffalo calf affected with diarrhea in Italy. Strain 10733 was classified as a P[3] rotavirus, as the VP8* trypsin cleavage product of the VP4 protein revealed a high amino acid identity (96.2%) with that of rhesus rotavirus strain RRV (P5B[3]), used as the recipient virus in the human-simian reassortant vaccine. Analysis of the VP7 gene product revealed that strain 10733 possessed G6 serotype specificity, a type common in ruminants, with an amino acid identity to G6 rotavirus strains ranging from 88 to 98%, to Venezuelan bovine strain BRV033, and Hungarian human strain Hun4. Phylogenetic analysis based on the VP7 gene of G6 rotaviruses identified at least four lineages and an apparent linkage between each lineage and the VP4 specificity, suggesting the occurrence of repeated interspecies transmissions and genetic reassortment events between ruminant and human rotaviruses. Moreover, strain 10733 displayed a bovine-like NSP4 and NSP5/6 and a subgroup I VP6 specificity, as well as a long electropherotype pattern. The detection of the rare P[3] genotype in ruminants provides additional evidence for the wide genetic and antigenic diversity of group A rotaviruses.

  12. 1,5-Dichloro-3(2,7),7(2,7)-dinaphthal-ena-2,4,6,8-tetra-oxa-1(2,6),5(2,6)-di(1,3,5-triazina)octa-phane.

    PubMed

    Sang, Qiu-Guang; Yang, Jing-Kui

    2011-09-01

    In the macrocyclic title compound, C(26)H(12)Cl(2)N(6)O(4), an O-atom-bridged calix[2]naphthalene-[2]triazine synthesized using a one-pot approach from naphthalene-2,7-diol and cyanuric chloride, the two isolated naphthalene planes and the two triazine-2,6-di-oxy planes adopt a 1,3-alternate configuration, with a dihedral angle of 84.10 (8)° between the naphthalene rings and a dihedral angle of 39.02 (14)° between the triazine rings. In the crystal, weak inter-molecular π-π stacking inter-actions are found between face-to-face naphthalene rings [centroid-centroid distance = 3.662 (7) Å].

  13. 26 CFR 1.401-5 - Period for which requirements of section 401(a) (3), (4), (5), and (6) are applicable with...

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ...) (3), (4), (5), and (6) are applicable with respect to plans put into effect before September 2, 1974... plans put into effect before September 2, 1974. A pension, profit-sharing, stock bonus, or annuity plan... period beginning with the date on which it was put into effect and ending with the 15th day of the...

  14. Photophysical properties of ESIPT inspired fluorescent 2-(2-hydroxyphenyl)-6-methylimidazo[4,5-f]isoindole-5,7(1H,6H)-dione and its derivative: Experimental and DFT based approach

    NASA Astrophysics Data System (ADS)

    Deshmukh, Mininath S.; Sekar, Nagaiyan

    2015-01-01

    The excited-state intramolecular proton transfer chromophores 2-(2-hydroxyphenyl)-6-methylimidazo[4,5-f]isoindole-5,7(1H,6H)-dione and 2-(4-(diethylamino)-2-hydroxyphenyl)-6-methylimidazo[4,5-f]isoindole-5,7(1H,6H)-dione are synthesized from 4,5-diamino-N-methylphthalimide. The photophysical behavior of the synthesized chromophores was studied using UV-visible and fluorescence spectroscopy in the polar and non-polar solvents. The synthesized o-hydroxyphenyl benzimidazole derivatives are fluorescent and very sensitive to the solvent polarity. These dyes are thermally stable up to 317 °C. Density Functional Theory computations have been used to understand the structural, molecular, electronic and photophysical properties of the chromophores. The experimental absorption and emission wavelengths are in good agreement with the computed vertical excitation and theoretical emission obtained by Density Functional Theory and Time Dependant Density Functional Theory.

  15. LaRhAl, La3Rh3Al4, and Ce5Rh5Al6 as a new family of ternary aluminides

    NASA Astrophysics Data System (ADS)

    Avzuragova, V. A.; Nesterenko, S. N.; Tursina, A. I.

    2017-02-01

    The structures of three aluminides of similar composition are determined via X-ray diffraction. The structures consist of coordination polyhedra built of rhodium atoms that form alternating layers extending perpendicular to the short cell parameter. Compound Ce5Rh5Al6 is built of fragments of the structures of LaRhAl and La3Rh3Al4 in a ratio of 1: 1.

  16. Vulgarisin A, a new diterpenoid with a rare 5/6/4/5 ring skeleton from the Chinese medicinal plant Prunella vulgaris.

    PubMed

    Lou, Huayong; Zheng, Shan; Li, Tianlei; Zhang, Jianxin; Fei, Yue; Hao, Xiaojiang; Liang, Guangyi; Pan, Weidong

    2014-05-16

    Vulgarisin A (1), a new diterpenoid with an unprecedented 5/6/4/5 fused tetracyclic ring skeleton, has been isolated from the medicinal plant Prunella vulgaris Linn. Its structure was characterized by extensive spectroscopic methods, and the absolute configuration was secured by single crystal X-ray diffraction analysis. Compound 1 showed weak cytotoxicity against human lung carcinoma A549 cells with an IC50 value of 57.0 μM.

  17. Cytotoxic, Antiproliferative and Pro-Apoptotic Effects of 5-Hydroxyl-6,7,3′,4′,5′-Pentamethoxyflavone Isolated from Lantana ukambensis

    PubMed Central

    Sawadogo, Wamtinga Richard; Cerella, Claudia; Al-Mourabit, Ali; Moriou, Céline; Teiten, Marie-Hélène; Guissou, Innocent Pierre; Dicato, Mario; Diederich, Marc

    2015-01-01

    Lantana ukambensis (Vatke) Verdc. is an African food and medicinal plant. Its red fruits are eaten and highly appreciated by the rural population. This plant was extensively used in African folk medicinal traditions to treat chronic wounds but also as anti-leishmanial or cytotoxic remedies, especially in Burkina Faso, Tanzania, Kenya, or Ethiopia. This study investigates the in vitro bioactivity of polymethoxyflavones extracted from a L. ukambensis as anti-proliferative and pro-apoptotic agents. We isolated two known polymethoxyflavones, 5,6,7,3′,4′,5′-hexamethoxyflavone (1) and 5-hydroxy-6,7,3′,4′,5′-pentamethoxyflavone (2) from the whole plant of L. ukambensis. Their chemical structures were determined by spectroscopic analysis and comparison with published data. These molecules were tested for the anti-proliferative, cytotoxic and pro-apoptotic effects on human cancer cells. Among them, 5-hydroxy-6,7,3′,4′,5′-pentamethoxyflavone (2) was selectively cytotoxic against monocytic lymphoma (U937), acute T cell leukemia (Jurkat), and chronic myelogenous leukemia (K562) cell lines, but not against peripheral blood mononuclear cells (PBMCs) from healthy donors, at all tested concentrations. Moreover, this compound exhibited significant anti-proliferative and pro-apoptotic effects against U937 acute myelogenous leukemia cells. This study highlights the anti-proliferative and pro-apoptotic effects of 5-hydroxy-6,7,3′,4′,5′-pentamethoxyflavone (2) and provides a scientific basis of traditional use of L. ukambensis. PMID:26690473

  18. Kobyashevite, Cu5(SO4)2(OH)6·4H2O, a new devilline-group mineral from the Vishnevye Mountains, South Urals, Russia

    NASA Astrophysics Data System (ADS)

    Pekov, Igor V.; Zubkova, Natalia V.; Yapaskurt, Vasiliy O.; Belakovskiy, Dmitriy I.; Chukanov, Nikita V.; Kasatkin, Anatoly V.; Kuznetsov, Aleksey M.; Pushcharovsky, Dmitry Y.

    2013-04-01

    A new mineral kobyashevite, Cu5(SO4)2(OH)6·4H2O (IMA 2011-066), was found at the Kapital'naya mine, Vishnevye Mountains, South Urals, Russia. It is a supergene mineral that occurs in cavities of a calcite-quartz vein with pyrite and chalcopyrite. Kobyashevite forms elongated crystals up to 0.2 mm typically curved or split and combined into thin crusts up to 1 × 2 mm. Kobyashevite is bluish-green to turquoise-coloured. Lustre is vitreous. Mohs hardness is 2½. Cleavage is {010} distinct. D(calc.) is 3.16 g/cm3. Kobyashevite is optically biaxial (-), α 1.602(4), β 1.666(5), γ 1.679(5), 2 V(meas.) 50(10)°. The chemical composition (wt%, electron-microprobe data) is: CuO 57.72, ZnO 0.09, FeO 0.28, SO3 23.52, H2O(calc.) 18.39, total 100.00. The empirical formula, calculated based on 18 O, is: Cu4.96Fe0.03Zn0.01S2.01O8.04(OH)5.96·4H2O. Kobyashevite is triclinic, Poverline{ 1 } , a 6.0731(6), b 11.0597(13), c 5.5094(6) Å, α 102.883(9)°, β 92.348(8)°, γ 92.597(9)°, V 359.87(7) Å3, Z = 1. Strong reflections of the X-ray powder pattern [ d,Å- I( hkl)] are: 10.84-100(010); 5.399-40(020); 5.178-12(110); 3.590-16(030); 2.691-16(20-1, 040, 002), 2.653-12(04-1, 02-2), 2.583-12(2-11, 201, 2-1-1), 2.425-12(03-2, 211, 131). The crystal structure (single-crystal X-ray data, R = 0.0399) contains [Cu4(SO4)2(OH)6] corrugated layers linked via isolated [CuO2(H2O)4] octahedra; the structural formula is CuCu4(SO4)2(OH)6·4H2O. Kobyashevite is a devilline-group member. It is named in memory of the Russian mineralogist Yuriy Stepanovich Kobyashev (1935-2009), a specialist on mineralogy of the Urals.

  19. 2,4,6-Tris(2,2,2-trinitroethylamino)-1,3,5-triazine: Synthesis, Characterization, and Energetic Properties

    NASA Astrophysics Data System (ADS)

    Li, Shenghua; Zhang, Weiwei; Wang, Yuan; Zhao, Xiuxiu; Zhang, Lubo; Pang, Siping

    2014-05-01

    A simple and straightforward route for the synthesis of 2,4,6-tris(2,2,2-trinitroethylamino)-1,3,5-triazine (TTET) has been developed. The compound was fully characterized by multinuclear (1H, 13C) magnetic resonance and infrared (IR) spectroscopy, elemental analysis, electron ionization-mass spectrometry, and differential scanning calorimetry (DSC). TTET was found to have good physical properties, such as good thermal stability (Td = 186°C), reasonable impact sensitivity (21.5 J), and high density (1.88 g . cm-3). Additionally, the detonation properties of TTET obtained with the empirical Kamlet-Jacobs equations identify it as a competitively energetic compound, which in some cases is superior to 1,3,5-Trinitroperhydro-1,3,5-triazine.

  20. Synthesis of N-unsubstituted and N-methyl derivatives of 4-aryl-2,6-dimethyl-1,2-dihydropyridine-3,5-dicarbonitriles

    SciTech Connect

    Zandersons, A.Z.; Lusis, V.K.; Mutsenietse, D.Kh.; Dubur, G.Ya.

    1987-07-01

    In the reduction of 2,6-dimethyl-4-arylpyridine-3,5-dicarbonitriles or their N-oxides by sodium borohydride, a mixture of 1,2- and 1,4-dihydropyridine-3,5-dicarbonitriles is formed. 1,2,6-Trimethyl-4-aryl-1,2-dihydropyridine-3,5-dicarbonitriles were obtained by reducing the corresponding pyridinium perchlorates or by alkylating 4-acryl-2,6-dimethyl-1,2-dihydropyridine-3,5-dicarbonitrile derivatives by methyl iodide.

  1. Synthesis, antibacterial and antimycobacterial activities of some new 4-aryl/heteroaryl-2,6-dimethyl-3,5-bis-N-(aryl)-carbamoyl-1,4-dihydropyridines.

    PubMed

    Sirisha, Kalam; Bikshapathi, Darna; Achaiah, Garlapati; Reddy, Vanga Malla

    2011-05-01

    A novel class of 4-aryl/heteroaryl-2,6-dimethyl-3,5-bis-N-(phenyl/substituted phenyl)-carbamoyl-1,4-dihydropyridines has been synthesized by simple, economical and eco-friendly, modified Hantzsch condensation reaction making use of N-arylacetoacetamides, aryl or heteroaryl aldehydes and ammonium acetate. The newly synthesized compounds were characterized by their spectral (IR, 1H NMR, Mass), elemental analyses data and evaluated for in vitro antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 and antibacterial activity against different Gram +ve and Gram -ve bacteria. The preliminary screening results revealed that some of the compounds possess promising antimicrobial activity. Amongst the new series of compounds, 6m containing pyrrolyl and 4-methylphenyl groups and 6r possessing 2-pyridyl and 2-methylphenyl groups were found to exhibit a significant antitubercular activity (MIC=12.5-25 μg/mL) in comparison with the first line drug pyrazinamide.

  2. Stark and Zeeman effect in the [18.6]3.5 - X(1)4.5 transition of uranium monofluoride, UF.

    PubMed

    Linton, C; Adam, A G; Steimle, T C

    2014-06-07

    High resolution spectra of the 0-0 band of the [18.6]3.5 - X(1)4.5 transition of uranium monofluoride, UF, obtained using a laser ablation spectrometer, showed a perturbation in the upper state. Examination of the Stark and Zeeman effects yielded permanent electric dipole moments of 2.01 and 1.88 D and magnetic g-factors of 3.28 and 3.26 for the ground and excited states, respectively. Both the dipole moment and g-factor of the ground state are in good agreement with ab initio calculations [I. O. Antonov and M. C. Heaven, J. Phys. Chem. A 117, 9684 (2013)]. The Zeeman effect results confirm that the ground state arises primarily from the U(+)(5f (3)7s(2 4)I(4.5))F(-) configuration and suggest several possible configurations for the upper state.

  3. 3-(4-Chloro-phenyl-diazen-yl)-1-methyl-1,4,5,6-tetra-hydro-pyridine.

    PubMed

    Meneghetti, Fiorella; Bombieri, Gabriella; Tonelli, Michele

    2008-06-19

    The title compound, C(12)H(14)ClN(3), represents the planar azoenamine tautomer. The benzene ring forms a dihedral angle of 2.5 (1)° with the azoenamine group. Electron delocalization is indicated by the values of the bond lengths in the chain. The tetra-hydro-pyridine ring adopts a half-chair conformation and the dihedral angle between the least-squares plane defined by the five coplanar C atoms and the azoenamine unit is 2.0 (1)°, while the envelope-flap C atom lies out of this plane by 0.579 (2) Å. The mol-ecular packing is governed by van der Waals inter-actions through the stacking of adjacent mol-ecules, resulting in a two-dimensional sheet structure.

  4. Electrochemical behavior of 45S5 bioactive ceramic coating on Ti6Al4V alloy for dental applications

    NASA Astrophysics Data System (ADS)

    Machado López, M. M.; Espitia Cabrera, M. I.; Faure, J.; Contreras García, M. E.

    2016-04-01

    Titanium and its alloys are widely used as implant materials because of their mechanical properties and non-toxic behavior. Unfortunately, they are not bioinert, which means that they can release ions and can only fix the bone by mechanical anchorage, this can lead to the encapsulation of dense fibrous tissue in the body. The bone fixation is required in clinical conditions treated by orthopedic and dental medicine. The proposal is to coat metallic implants with bioactive materials to establish good interfacial bonds between the metal substrate and bone by increasing bioactivity. Bioactive glasses, ceramics specifically 45 S5 Bioglass, have drawn attention as a serious functional biomaterial because osseointegration capacity. The EPD method of bioglass gel precursor was proposed in the present work as a new method to obtain 45S5/Ti6A14V for dental applications. The coatings, were thermally treated at 700 and 800°C and presented the 45 S5 bioglass characteristic phases showing morphology and uniformity with no defects, quantification percentages by EDS of Si, Ca, Na, P and O elements in the coating scratched powders, showed a good proportional relationship demonstrating the obtention of the 45S5 bioglass. The corrosion tests were carried out in Hank's solution. By Tafel extrapolation, Ti6Al4V alloy showed good corrosion resistance in Hank's solution media, by the formation of a passivation layer on the metal surface, however, in the system 45S5/Ti6Al4V there was an increase in the corrosion resistance; icon-, Ecorr and corrosion rate decreased, the mass loss and the rate of release of ions, were lower in this system than in the titanium alloy without coating.

  5. Synthesis, structure and characterisation of two 2,4-diamino-6-R-1,3,5-triazine derivatives ( R=3-cyanophenyl and 4-cyanophenyl)

    NASA Astrophysics Data System (ADS)

    Janczak, Jan; Kubiak, Ryszard

    2005-09-01

    Two triazine derivatives, 2,4-diamino-6-(3'-cyanophenyl)-1,3,5-triazine ( 1) and 2,4-diamino-6-(4'-cyanophenyl)-1,3,5-triazine ( 2), in the crystalline form by addition of cyanoguanidine to the 1,3- and 1,4-dicyanobenzene have been obtained. In both cases the addition of cyanoguanidine to the C tbnd6 N group of dicyanobenzene isomers and formation the triazine ring needs migration of both hydrogens from one amine group of cyanoguanidine to its cyano group. In the final step of the 1,3,5-triazine ring closing reaction, the C tbnd6 N group of dicyanobenzene contributes in the migration of hydrogen from one amine group to the cyano group of cyanoguanidine. The addition of cyanoguanidine molecule, in both cases (1,3-dicyanobenzene and 1,4-dicyanobenzene), takes place only when one of two C tbnd6 N groups of dicyanobenzene is incorporated into triazine ring. Both triazine derivatives crystallise in the monoclinic system in the space group of P2 1/ c ( 1) and C2/ c ( 2). In the crystal the molecules are not planar, but due to small rotations about the C-C bond the cyanophenyl and the 1,3,5-triazine rings are inclined by 3.4(1) and 17.3(1)° in 1 and 2, respectively. Meanwhile, the geometries of isolated molecules 1 and 2, both are planar, when optimised theoretically. Thus in the crystal the rotation of one ring in relation to other results from the intermolecular interactions like hydrogen bonds, π-π interactions between the aromatic rings and the crystal packing forces. The rotation barrier for the rings rotation around the inter-rings C-C bond is ˜28.4 and ˜27.7 kJ/mol for ( 1) and ( 2), respectively.

  6. Active site inhibitors of HCV NS5B polymerase. The development and pharmacophore of 2-thienyl-5,6-dihydroxypyrimidine-4-carboxylic acid.

    PubMed

    Stansfield, Ian; Avolio, Salvatore; Colarusso, Stefania; Gennari, Nadia; Narjes, Frank; Pacini, Barbara; Ponzi, Simona; Harper, Steven

    2004-10-18

    5,6-Dihydroxypyrimidine-4-carboxylic acids are a promising series of hepatitis C virus (HCV) NS5B polymerase inhibitors that bind at the active site of the enzyme. Here we report a simple 2-thienyl substituted analogue that shows 10-fold improved activity over the original lead, and which allowed us to further delineate the key elements of the pharmacophore of this class of inhibitor. This work led to the identification of a trifluoromethyl acylsulfonamide group as a viable replacement for the C4 carboxylic acid in this series.

  7. 75 FR 11740 - S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-03-12

    ... AGENCY 40 CFR Part 180 S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1- cyclohex-2-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; Amendment to an Exemption from the Requirement of a Tolerance AGENCY... exemption from the requirement of a tolerance for residues of the biochemical pesticide S-Abscisic Acid,...

  8. Nse1 and Nse4, subunits of the Smc5-Smc6 complex, are involved in Dictyostelium development upon starvation.

    PubMed

    Taniura, Hideo; Tanabe, Naoya; Bando, Yumi; Arai, Natsumi

    2015-08-01

    The Smc5-Smc6 complex contains a heterodimeric core of two SMC proteins and non-Smc elements (Nse1-6), and plays an important role in DNA repair. We investigated the functional roles of Nse4 and Nse1 in Dictyostelium discoideum. Nse4 and Nse3 expressed as Flag-tagged fusion proteins were highly enriched in nuclei, while Nse1 was localized in whole cells. Using yeast two-hybrid assays, only the interaction between Nse3 and Nse1 was detected among the combinations. However, all of the interactions among these three proteins were recognized by co-immunoprecipitation assay using cell lysates prepared from the cells expressing green fluorescent protein (GFP)- or Flag-tagged fusion proteins. GFP-tagged Nse1, which localized in whole cells, was translocated to nuclei when co-expressed with Flag-tagged Nse3 or Nse4. RNAi-mediated Nse1 and Nse4 knockdown cells (Nse1 KD and Nse4 KD cells) were generated and found to be more sensitive to UV-induced cell death than control cells. Upon starvation, Nse1 and Nse4 KD cells had increases in the number of smaller fruiting bodies that formed on non-nutrient agar plates or aggregates that formed under submerged culture. We found a reduction in the mRNA level of pdsA, in vegetative and 8 h-starved Nse4 KD cells, and pdsA knockdown cells displayed effects similar to Nse4 KD cells. Our results suggest that Nse4 and Nse1 are involved in not only the cellular DNA damage response but also cellular development in D. discoideum.

  9. Solid-Supported Synthesis and 5-HT7 /5-HT1A Receptor Affinity of Arylpiperazinylbutyl Derivatives of 4,5-dihydro-1,2,4-triazine-6-(1H)-one.

    PubMed

    Grychowska, Katarzyna; Masurier, Nicolas; Verdié, Pascal; Satała, Grzegorz; Bojarski, Andrzej J; Martinez, Jean; Pawłowski, Maciej; Subra, Gilles; Zajdel, Paweł

    2015-10-01

    A series of arylpiperazinylbutyl derivatives of 4,5-dihydro-1,2,4-triazine-6(1H)-ones was designed and synthesized according to the new solid-supported methodology. In this approach, triazinone scaffold was constructed from the Fmoc-protected glycine. The library representatives showed different levels of affinity for 5-HT7 and 5-HT1A receptors; compounds 13, 14 and 18-20 were classified as dual 5-HT7 /5-HT1A receptors ligands. The structure-affinity relationship analysis revealed that the receptor affinity and selectivity of the tested compounds depended on the kind of substituent in position 3 of triazinone fragment as well as substitution pattern of the phenylpiperazine moiety.

  10. Isothermal sections of the quasi-ternary systems Ag2S(Se)-Ga2S(Se)3-In2S(Se)3 at 820 K and the physical properties of the ternary phases Ga5.5In4.5S15, Ga6In4Se15 and Ga5.5In4.5S15:Er3+, Ga6In4Se15:Er3+

    NASA Astrophysics Data System (ADS)

    Ivashchenko, I. A.; Danyliuk, I. V.; Gulay, L. D.; Halyan, V. V.; Olekseyuk, I. D.

    2016-05-01

    Isothermal sections of the quasi-ternary systems Ag2S(Se)-Ga2S(Se)3-In2S(Se)3 at 820 K were compared. Along the 50 mol% Ag2S(Se), both systems feature continuous solid solutions with the chalcopyrite structure. Along the 17 mol% Ag2S(Se), the interactions at the AgIn5S(Se)8-"AgGa5S(Se)8" sections are different. In the Ag2S-Ga2S3-In2S3 system the existence of the layered phase AgGaxIn5-xS8, 2.25≤x≤2.85, was confirmed (S.G. P63mc). The Ag2Se-Ga2Se3-In2Se3 system features the formation of solid solution (up to 53 mol% Ga2Se3) based on AgIn5Se8 (S.G. P-42m). Crystal structure, atomic coordinates were determined by powder diffraction method for samples from the homogeneity region of AgIn5Se8. Specific conductivities of the crystals Ga6In4Se15 (1.33·10-6 Ω-1 m-1), Ga5.94In3.96Er0.1Se15 (3.17·10-6 Ω-1 m-1), Ga5.5In4.5S15 (7.94·10-6 Ω-1 m-1), Ga5.46In4.47Er0.07S15 (1·10-9 Ω-1 m-1) were measured at room temperature. Optical absorption and photoconductivity spectra were recorded in the range 400-760 nm. The introduction of erbium leads to an increase in the absorption coefficient and to the appearance of absorption bands at 530, 660, 810, 980, 1530 nm.

  11. Bis(. eta. sup 5 -tricyclo(5. 2. 1. 0 sup 2,6 )deca-2,5,8-trien-4-yl) derivatives of the group IV transition metals

    SciTech Connect

    Bhide, V.V.; Rinaldi, P.L.; Farona, M.F. )

    1990-01-01

    Metallocene dichloride derivatives of titanium, zirconium, and hafnium were prepared from tricyclo(5.2.1.0{sup 2,6})deca-2,5,8-triene and the corresponding metal tetrachlorides. These compounds were characterized as existing primarily in the endo,endo and exo,endo forms by two-dimensional {sup 1}H NMR studies. These results were unexpected, in that theory predicts primarily exo,exo isomers should be preferred. A study on bis(isodicyclopentadienyl)titanium dichloride revealed the compound to exist in two major isomeric forms: exo,endo and exo,exo.

  12. Nqrs Data for C10H12Br4N2Zn [Br4Zn·2(C5H6N)] (Subst. No. 1253)

    NASA Astrophysics Data System (ADS)

    Chihara, H.; Nakamura, N.

    This document is part of Subvolume A `Substances Containing Ag … C10H15' of Volume 48 `Nuclear Quadrupole Resonance Spectroscopy Data' of Landolt-Börnstein - Group III `Condensed Matter'. It contains an extract of Section `3.2 Data tables' of the Chapter `3 Nuclear quadrupole resonance data' providing the NQRS data for C10H12Br4N2Zn [Br4Zn·2(C5H6N)] (Subst. No. 1253)

  13. Synthesis, spectral analysis, antibacterial and antifungal activities of some 4,6-diaryl-4,5-dihydro-3-hydroxy-2[H]-indazole-a novel fused indazole derivative.

    PubMed

    Gopalakrishnan, M; Sureshkumar, P; Thanusu, J; Kanagarajan, V

    2008-12-01

    A novel class of 4,6-diaryl-4,5-dihydro-3-hydroxy-2[H]-indazoles 25-32 were synthesized and evaluated for their in vitro antibacterial and antifungal activities. Four Compounds, which all possessed electron withdrawing functional groups (-Cl, -NO(2), -Br) 27, 28, 30 and 32 were more potent against the tested bacterial/fungal strains than the standard bacterial and fungal drugs ciprofloxacin and fluconazole respectively.

  14. Alloriite, Na5K1.5Ca(Si6Al6O24)(SO4)(OH)0.5 · H2O, a new mineral species of the cancrinite group

    NASA Astrophysics Data System (ADS)

    Chukanov, N. V.; Rastsvetaeva, R. K.; Pekov, I. V.; Zadov, A. E.

    2007-12-01

    Alloriite, a new mineral species, has been found in volcanic ejecta at Mt. Cavalluccio (Campagnano municipality, Roma province, Latium region, Italy) together with sanidine, biotite, andradite, and apatite. The mineral is named in honor of Roberto Allori (b. 1933), an amateur mineralogist and prominent mineral collector who carried out extensive and detailed field mineralogical investigations of volcanoes in the Latium region. Alloriite occurs as short prismatic and tabular crystals up to 1.5 × 2 mm in size. The mineral is colorless, transparent, with a white streak and vitreous luster. Alloriite is not fluorescent and brittle; the Mohs’ hardness is 5. The cleavage is imperfect parallel to {10overline 1 0}. The density measured with equilibration in heavy liquids is 2.35g/cm3 and calculated density ( D calc) is 2.358 g/cm3 (on the basis of X-ray single-crystal data) and 2.333 g/cm3 (from X-ray powder data). Alloriite is optically uniaxial, positive, ω = 1.497(2), and ɛ = 1.499(2). The infrared spectrum is given. The chemical composition (electron microprobe, H2O determined using the Penfield method, CO2, with selective sorption, wt %) is: 13.55 Na2O, 6.67 K2O, 6.23 CaO, 26.45 Al2O3, 34.64 SiO2, 8.92 SO3, 0.37 Cl, 2.1 H2O, 0.7 CO2, 0.08-O = Cl2, where the total is 99.55. The empirical formula ( Z = 1) is Na19.16K6.21Ca4.87(Si25.26Al22.74O96)(SO4)4.88(CO3)0.70Cl0.46(OH)0.76 · 4.73H2O. The simplified formula (taking into account the structural data, Z = 4) is: [Na(H2O)][Na4K1.5(SO4)] · [Ca(OH,Cl)0.5](Si6Al6O24). The crystal structure has been studied ( R = 0.052). Alloriite is trigonal, the space group is P31 c; the unit-cell dimensions are a = 12.892(3), c = 21.340(5) Å, and V = 3071.6(15) Å3. The crystal structure of alloriite is based on the same tetrahedral framework as that of afghanite. In contrast to afghanite containing clusters [Ca-Cl]+ and chains ...Ca-Cl-Ca-Cl..., the new mineral contains clusters [Na-H2O]+ and chains ...Na-H2O-Na-H2O.... The

  15. A toxological study of 3,6-BIS(3,5-Dimethyl-1-1-Pyrazolyl)1,2-Dihydro-1,2,4,5-Tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The acute oral LD{sub 30/50} values for 3,6-BIS(3,5-Dimethyl-1-Pyrazolyl)-1,2-Dihydro-1,2,4,5-Tetrazine BIS(DMP)DHT are greater than 5g/kg. According to classical guidelines, the material would be considered only slightly toxic or practically nontoxic in both rats and mice. The sensitization study in the guinea pig did not show BIS(DMP)SHT to have potential sensitizing effects. Skin application studies on the rabbit demonstrated the material was cutaneously nonirritating. This material was also nonirritating in the rabbit eye application studies.

  16. A toxological study of 3,6-BIS(3,5-Dimethyl-1-1-Pyrazolyl)1,2-Dihydro-1,2,4,5-Tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The acute oral LD[sub 30/50] values for 3,6-BIS(3,5-Dimethyl-1-Pyrazolyl)-1,2-Dihydro-1,2,4,5-Tetrazine BIS(DMP)DHT are greater than 5g/kg. According to classical guidelines, the material would be considered only slightly toxic or practically nontoxic in both rats and mice. The sensitization study in the guinea pig did not show BIS(DMP)SHT to have potential sensitizing effects. Skin application studies on the rabbit demonstrated the material was cutaneously nonirritating. This material was also nonirritating in the rabbit eye application studies.

  17. Emission spectra and kinetics of copolymer films of styrene and 2,3,4,5,6-pentafluorostyrene

    NASA Technical Reports Server (NTRS)

    O'Connor, Donald B.; Scott, Gary W.; Coulter, Daniel R.; Yavrouian, Andre

    1991-01-01

    The temperature-dependent steady-state emission spectra and fluorescence kinetics of copolymer films of styrene and 2,3,4,5,6-pentafluorostyrene are reported. The polystyrene excimer emission is efficiently quenched in the presence of relatively small amounts of the pentafluorophenyl quencher in spite of the fact that direct energy transfer from the excimer to the quencher chromophores is not possible. The quenching of the polystyrene excimer emission at room temperature and of the polystyrene monomer emission at 13 K is attributed to the interception of the migrating monomer excitation by the quencher. The data suggest that this quenching mechanism is independent of temperature.

  18. Synthesis and characterization of two novel inorganic/organic hybrid materials based on polyoxomolybdate clusters: (C5H5N5)2(C5H6N5)4[(HAsO4)2Mo6O18]·11H2O and Na2(Himi)3[SeMo6O21(CH3COO)3]·6H2O

    NASA Astrophysics Data System (ADS)

    Ayed, Meriem; Mestiri, Imen; Ayed, Brahim; Haddad, Amor

    2017-01-01

    Two new organic-inorganic hybrid compound, (C5H5N5)2(C5H6N5)4[(HAsO4)2Mo6O18]·11H2O (I) and Na2(Himi)3[SeMo6O21(CH3COO)3]·6H2O (II) were synthesized and structurally characterized by scanning electron microscopy (SEM), elemental analyses, FTIR, UV spectroscopy, thermal stability analysis, XRD and single crystal X-ray diffraction. Crystal data: (I) triclinic system, space group P-1, a = 11,217 (9) Å, b = 11,637 (8) Å, c = 14,919 (8) Å, α = 70,90 (5)°, β = 70,83 (2)°, γ = 62,00(1)° and Z = 1; (II) triclinic system, space group P-1, a = 10.6740(1) Å, b = 10.6740(1) Å, c = 20.0570(1) Å, α = 76.285(1)°, β = 82.198(2)°, γ = 87.075(1)°, Z = 1. The crystal structure of (I) can be described by infinite polyanions [(HAsO4)2Mo6O18]4- organized with water molecules in layers parallel to the c-direction; adjacent layers are further joined up by hydrogen bonding interactions with organic groups which were associated in chains spreading along the b-direction. The structure of (II) consists of functionalized selenomolybdate clusters [SeMo6O21(CH3COO)3]5-, protonated imidazole cations, sodium ions and lattice water molecules, which are held together to generate a three-dimensional supramolecular network via hydrogen-bonding interaction. Furthermore, the electrochemical properties of these compounds have been studied.

  19. Synthesis, antimicrobial activity and QSAR studies of new 2,3-disubstituted-3,3a,4,5,6,7-hexahydro-2H-indazoles.

    PubMed

    Minu, Maninder; Thangadurai, Ananda; Wakode, Sharad Ramesh; Agrawal, Shyam Sundar; Narasimhan, Balasubramanian

    2009-06-01

    Antimicrobial activity of synthesized 2,3-disubstituted-3,3a,4,5,6,7-hexahydro-2H-indazole derivatives indicated that 3-(4-chlorophenyl)-2-(4-nitrophenylsulfonyl)-3,3a,4,5,6,7-hexahydro-2H-indazole (6) and 3-(4-fluorophenyl)-2-(4-nitrophenylsulfonyl)-3,3a,4,5,6,7-hexahydro-2H-indazole (20) were the most active compounds. Further, the results of QSAR studies indicated the importance of topological parameters (2)chi and (2)chi(v) in defining the antimicrobial activity of hexahydroindazoles.

  20. Synthesis and study of fluorescence properties of novel pyrazolo[4‧,3‧:5,6]pyrido[2,3-d]pyrimidin-5(6H)-one derivatives

    NASA Astrophysics Data System (ADS)

    Quiroga, Jairo; Acosta, Paola; Ortiz, Alejandro; Insuasty, Braulio; Abonia, Rodrigo

    2015-10-01

    New pyrazolo[4‧,3‧:5,6]pyrido[2,3-d]pyrimidin-5(6H)-one derivatives 5 were prepared by cyclocondensation reaction between heterocyclic o-aminonitriles 3 and carboxylic acids 4 in the presence of sulfuric acid as catalyst. This procedure provides the desired compound in good yield with a simple one-step methodology. The obtained products show interesting fluorescence properties in both solution and solid state; in this way several spectra of absorption and emission were measured for selected compounds 5b, 5e, 5g and 5j, showing a broad and intense emission band around of 470 nm. In other to understand the electronic transition processes, theoretical calculations were performed at TD-DFT level, using B3LYP as functional and 6-31(d,p) as basis set, finding a good agreement with experimental measurements.

  1. Stark and Zeeman effect in the [18.6]3.5 – X(1)4.5 transition of uranium monofluoride, UF

    SciTech Connect

    Linton, C.; Adam, A. G.; Steimle, T. C.

    2014-06-07

    High resolution spectra of the 0-0 band of the [18.6]3.5 – X(1)4.5 transition of uranium monofluoride, UF, obtained using a laser ablation spectrometer, showed a perturbation in the upper state. Examination of the Stark and Zeeman effects yielded permanent electric dipole moments of 2.01 and 1.88 D and magnetic g-factors of 3.28 and 3.26 for the ground and excited states, respectively. Both the dipole moment and g-factor of the ground state are in good agreement with ab initio calculations [I. O. Antonov and M. C. Heaven, J. Phys. Chem. A 117, 9684 (2013)]. The Zeeman effect results confirm that the ground state arises primarily from the U{sup +}(5f {sup 3}7s{sup 24}I{sub 4.5})F{sup −} configuration and suggest several possible configurations for the upper state.

  2. The assembly of two isomorphous coordination compounds based on 1,4-cyclohexanedicarboxylic acid and 2,4-diamino-6-phenyl-1,3,5-triazine

    NASA Astrophysics Data System (ADS)

    Li, Xue-Fei; Wang, Xiao; Lun, Hui-Jie; Jin, Lin-Yu; Li, Ya-Min; Yang, Jing-He

    2017-02-01

    The compounds [Co(e,a-cis-1,4-chdc)(phdat)]n (1) and [Cd(e,a-cis-1,4-chdc)(phdat)]n (2) have been synthesized under hydrothermal method by using 1,4-cyclohexanedicarboxylic acid (1,4-H2chdc), 2,4-diamino-6-phenyl-1,3,5-triazine (phdat) as well as CoCl2·6H2O, CdCl2·2.5H2O respectively and characterized by IR spectra, X-ray single-crystal diffraction, powder X-ray single-crystal diffraction (PXRD), elemental analyses and thermogravimetric analyses (TGA). The results show the compounds 1 and 2 are isomorphous and exhibit paddle-wheel dinuclear Co2(CO2)4/Cd2(CO2)4 units, which are further connected to 1D chain structures by μ4:η1:η1:η1:η1 1,4-chdc2- ligands and extended into a 3D structures via different hydrogen bonding and π…π stacking interactions. Furthermore, compound 1 exhibits antiferromagnetic behavior and compound 2 displays luminescent behavior at solid state.

  3. ANALYSIS OF SLUDGE BATCH 4 (MACROBATCH 5) FOR CANISTER S02902 AND SLUDGE BATCH 5 (MACROBATCH 6) FOR CANISTER S03317 DWPF POUR STREAM GLASS SAMPLES

    SciTech Connect

    Reigel, M.; Bibler, N.

    2010-10-04

    Consistency Test (PCT) results show that the SB4 pour stream glass meets the waste acceptance criteria for durability with a normalized boron release of 0.67 g/L which is an order of magnitude lower than the Environmental Assessment (EA) glass. (6) The PCT results show that the SB5 pour stream glass meets the waste acceptance criteria for durability with a normalized boron release of 0.72 g/ which is an order of magnitude lower than the EA glass. (7) The density of the SB4 glass is 2.5 g/cm{sup 3}. (8) The density of the SB5 glass is 2.6 g/cm{sup 3}.

  4. Synthesis and Structure of a New Layered Zincophosphate Zn 6(PO 4) 5(HPO 4)·C 8N 5H 28·5H 2O, Intercalated with Quintuply Protonated Tetraethylenepentamine

    NASA Astrophysics Data System (ADS)

    Liu, Yunling; Liu, Wang; Xing, Yan; Shi, Zhan; Fu, Yunlong; Pang, Wenqin

    2002-07-01

    A new two-dimensional zinc phosphate Zn6(PO4)5(HPO4)·C8N5H28·5H2O has been synthesized hydrothermally using tetraethylenepentamine (TEPA) as structure-directing agent and its structure was determined by means of single-crystal X-ray diffraction. The title compound crystallizes in the orthorhombic system, space group Pca21 (No.29) with lattice parameters a=18.6286(12) Å, b=8.0804(5) Å, c=22.5019(15) Å, V= 3387.1(4) Å3, Z=4, R1=0.0389 and wR2=0.0862 [4042 observed reflections with I>2σ(I)]. The structure involves a network of ZnO4, PO4, and PO3(OH) tetrahedra forming macroanionic inorganic layers with eight-membered apertures. The charge compensation is achieved by the quintuply protonated TEPA molecule in interlamellar space, which interact with the inorganic layers via hydrogen bonding.

  5. Toxicity of Nitroguanidine, Nitroglycerin, Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (RDX), and 2,4,6-Trinitrotoluene (TNT) to Selected Freshwater Aquatic Organisms

    DTIC Science & Technology

    1993-04-01

    family in the class Osteichthyes, preferably a commercially or recreationally important warm water species, 3) third family in the phylum Chordata which...may be a fish or other aquatic Chordata , 4) planktonic crustacean, 5) benthic crustacean, 6) insect, 7) family in a phylum other than Arthropoda or... Chordata , and 8) family in any order of insect or any phylum not already represented. 2.1.2 Criterion Continuous Concentration The Criterion Continuous

  6. Synthesis, X-ray and spectroscopic analysis of 2-chloro-4-(methoxymethyl)-6-methyl-5-nitropyridine-3-carbonitrile

    NASA Astrophysics Data System (ADS)

    Jukić, Marijana; Cetina, Mario; Halambek, Jasna; Ugarković, Ivana

    2010-08-01

    Compound 2-chloro-4-(methoxymethyl)-6-methyl-5-nitropyridine-3-carbonitrile ( 2) has been obtained from 4-(methoxymethyl)-6-methyl-5-nitro-2-oxo-1,2-dihydropyridine-3-carbonitrile ( 1) by novel protocol using Vilsmeier-Haack chlorination and its solid state structure was analyzed using X-ray analysis. Structural features have been also studied by IR, NMR and electronic spectroscopy, and the optical properties were investigated by UV-vis absorption and fluorescence spectroscopy. Compound 2 crystallizes with two independent molecules in the asymmetric unit with almost identical geometric parameters. One C sbnd H⋯O hydrogen bond self-assembles one type of independent molecule into chains, while second type is linked by one weak aromatic π⋯ π stacking interaction. The absorption and fluorescence maximum of compound 2 were observed at 290 nm and 480 nm, respectively. The effects of solvents were investigated and interpreted on the emission spectra in protic and aprotic solvents in the range 200-600 nm.

  7. Synthesis, antitumor, and DNA binding behavior of novel 4-(2-hydroxyquinolin-3-yl)-6-phenyl-5, 6 dihydropyrimidin derivatives in aqueous medium.

    PubMed

    Lamani, Devappa S; Reddy, K R Venugopala; Naik, H S Bhojya; Pai, K S R; Kumar, Ravishankar; Naik, H R Prakash; Naik, L R

    2010-08-01

    This article deals with the synthesis of 4-(2-hydroxyquinolin-3-yl)-6-phenyl-5,6-dihydropyrimidin derivatives (2a-f), on condensation with various aromatic aldehydes and ketones in aqueous ethanolic NaOH solution yielding the corresponding chalcones (3). These chalcones were further reacted with thiourea/urea in the presence of a base, which led to the formation of the titled derivatives (2a-f). The newly synthesized heterocyles were characterized by elemental analysis, FTIR, (1)HNMR, and electronic and mass spectral data. The compounds (2a and 2b) were evaluated for in vitro cyctotoxicity against human breast adenocarcinoma cell (MCF-7). In MTT cytotoxicity studies, both quinolinde derivatives were found most effective. The binding interaction behavior of the compound (2a) and (2d) with calf thymus-DNA (CT-DNA) was studied by electronic spectra, viscosity measurements, and thermal denaturation studies. On binding to CT-DNA, the absorption spectrum underwent bathochromic and hypochromic shifts. The binding constant (K(b)) observed 4.3 x 10(5) M(-1) for (2a), and 3.8 x 10(5) M(-1) for (2d) suggested that compound (2a) binds more strongly with base pairs than (2d).

  8. Structure of salts of lithium chloride and lithium hexafluorophosphate as solvates with pyridine and vinylpyridine and structural comparisons: (C5H5N)LiPF6, [p-(CH2=CH)C5H4N]LiPF6, [(C5H5N)LiCl]n, and [p-(CH2=CH)C5H4N]2Li(μ-Cl)2Li[p-(CH2=CH)C5H4N]2.

    PubMed

    Jalil, AbdelAziz; Clymer, Rebecca N; Hamilton, Clifton R; Vaddypally, Shivaiah; Gau, Michael R; Zdilla, Michael J

    2017-03-01

    Due to the flammability of liquid electrolytes used in lithium ion batteries, solid lithium ion conductors are of interest to reduce danger and increase safety. The two dominating general classes of electrolytes under exploration as alternatives are ceramic and polymer electrolytes. Our group has been exploring the preparation of molecular solvates of lithium salts as alternatives. Dissolution of LiCl or LiPF6 in pyridine (py) or vinylpyridine (VnPy) and slow vapor diffusion with diethyl ether gives solvates of the lithium salts coordinated by pyridine ligands. For LiPF6, the solvates formed in pyridine and vinylpyridine, namely tetrakis(pyridine-κN)lithium(I) hexafluorophosphate, [Li(C5H5N)4]PF6, and tetrakis(4-ethenylpyridine-κN)lithium(I) hexafluorophosphate, [Li(C7H7N)4]PF6, exhibit analogous structures involving tetracoordinated lithium ions with neighboring PF6(-) anions in the I-4 and Aea2 space groups, respectively. For LiCl solvates, two very different structures form. catena-Poly[[(pyridine-κN)lithium]-μ3-chlorido], [LiCl(C5H5N)]n, crystalizes in the P212121 space group and contains channels of edge-fused LiCl rhombs templated by rows of π-stacked pyridine ligands, while the structure of the LiCl-VnPy solvate, namely di-μ-chlorido-bis[bis(4-ethenylpyridine-κN)lithium], [Li2Cl2(C7H7N)4], is described in the P21/n space group as dinuclear (VnPy)2Li(μ-Cl)2Li(VnPy)2 units packed with neighbors via a dense array of π-π interactions.

  9. Differential sensitivities of CaV1.2 IIS5-S6 mutants to 1,4-dihydropyridine analogs.

    PubMed

    Hui, Kwokyin; Kwok, Trevor C Y; Kostelecki, Wojciech; Leen, Jessica; Roy, Peter John; Feng, Zhong-Ping

    2009-01-14

    1,4-Dihydropyridines (DHPs), L-type calcium channel (Ca(V)1) blockers, are known to interact with Ca(V)1.2 subunits through their binding site located at IIIS5-S6 and IVS6 regions. We recently identified two domain II residues (S666 and A752) critical for nifedipine blockade (Kwok et al., 2008). In this study, we examined the blockade effects of two DHP analogues, nemadipine and nicardipine, on wildtype, M1161A (in IIIS6), S666V (in IIS5) and A752T (in IIS6) mutants of the rat alpha(1C) subunit transiently expressed with beta(2a) and alpha(2)delta in cultured tsA201 cells. We found that the IC(50) ratio of the mutants to the wildtype channel was similar in S666V and M1161A mutants for both drugs, but in A752T it was lower for nemadipine than nicardipine (P<0.05). At saturating drug concentrations, not all the current was completely blocked in the mutants. The residual current recorded in 100 microM nemadipine was approximately 10% of the total current for the A752T channel, which was significantly higher than that in 100 microM nicardipine (approximately 2%). In wildtype, S666V and M1161A, there was no significant difference in residual current between nemadipine and nicardipine, although it was greater in S666V (approximately 15%) and M1161A approximately 30%) as compared to the wildtype channel (<5%). Taken together, our findings suggest that the domain II residues alter the DHP effect in a structure-specific manner and may be involved in a pathway downstream of DHP binding.

  10. Solvatochromic, spectroscopic and DFT studies of a novel synthesized dye: l-(4-Dimethylaminophenyl)-2-(5 H-phenanthridine-6-ylidene)-ethanone (6-KMPT)

    NASA Astrophysics Data System (ADS)

    Hassanzadeh, Ali; Loghmani-Khouzani, Hossein; Sadeghi, Majid M.; Mehrabi, Hossein

    2007-05-01

    A novel solvatochromic l-(4-dimethylaminophenyl)-2-(5 H-phenanthridine-6-ylidene)-ethanone (6-KMPT) dye was synthesized and characterized by means of NMR, IR, mass spectroscopies. Also, it was studied using UV-vis and fluorescence spectroscopic methods in a broad range of solvents. UV-vis results showed that increasing 6-KMPT concentration dose not cause molecular aggregation in chloroform. Varying the temperature in the range from 25 to 55 °C dose not have a significant effect on the characteristics bands of the molecule. However, in the presence of surfactant SDS the UV-vis spectrum undergoes drastic alteration. This phenomenon is related to the removal of hydrogen atom from nitrogen atom of phenanthridine moiety. Fluorescence spectroscopic results showed that 6-KMPT has an appreciable fluorescence quantum yield. The effect of excitation wavelength, concentration of 6-KMPT, concentration of oxygen and surfactants (SDS, C 16TAB, CPC, Brij-35) were studied. Further results showed that the fluorescent behavior of 6-KMPT can be attributed to planarity induced by intramolecular hydrogen bonding which can in turn be destroyed by anionic surfactant SDS. Results showed that oxygen and SDS can be operate as fluorescence quencher compounds for 6-KMPT and Stern-Volmer plot showed a straight line. Fluorescence polarization and anisotropy of 6-KMPT in chloroform strongly depend on concentration. The 6-KMPT exhibits solvent-induced spectral band shifts. By using Lippert equation, the change of dipole moment of 6-KMPT molecule upon excitation was estimated as 6.39 D. Furthermore, absorption, fluorescence emission, Stokes shift values and fluorescence quantum yield ( ΦF) of 6-KMPT in different solvents of polarity were determined. Maximum ΦF value of 0.372 for 6-KMPT molecule was found in ethanol solvent with a Stokes shift of 2446.8 cm -1. The results of DFT calculations showed that tautomer 2c (enol) energetically is more stable than tautomer 2b (keto) in gas phase whereas

  11. Structures of the O-polysaccharides and classification of Proteus genomospecies 4, 5 and 6 into respective Proteus serogroups.

    PubMed

    Zych, Krystyna; Perepelov, Andrei V; Siwinska, Małgorzata; Knirel, Yuriy A; Sidorczyk, Zygmunt

    2005-11-01

    An acidic branched O-polysaccharide was isolated by mild acid degradation of the lipopolysaccharide (LPS) of Proteus genomospecies 4 and studied by sugar and methylation analyses along with 1H and 13C NMR spectroscopy, including 2D COSY, TOCSY, ROESY and H-detected 1H, 13C HSQC experiments. The following structure of the pentasaccharide repeating unit of the O-polysaccharide was established, which is unique among Proteus polysaccharide structures: [structure: see text] where Qui3NAc stands for 3-acetamido-3,6-dideoxyglucose. Based on the O-polysaccharide structure and serological data, we propose classifying Proteus genomospecies 4 into a new, separate Proteus serogroup, O56. A weak cross-reactivity of Proteus genomospecies 4 antiserum with LPS of Providencia stuartii O18 and Proteus vulgaris OX2 was observed and is discussed in view of a similarity of the O-polysaccharide structures. Structural and serological investigations showed that Proteus genomospecies 5 and 6 should be classified into the existing Proteus serogroups O8 and O69, respectively.

  12. Crystal structure of 5-(5,6-di­hydro­benzo[4,5]imidazo[1,2-c]quinazolin-6-yl)-2-meth­oxy­phenol

    PubMed Central

    Adam, Farook; Arafath, Md. Azharul; Rosenani, A. Haque; Razali, Mohd. R.

    2015-01-01

    In the mol­ecule of the title compound, C21H17N3O2, the 5,6-di­hydro­benzimidazo[1,2-c]quinazoline moiety is disordered over two orientations about a pseudo-mirror plane, with a refined occupancy ratio of 0.863 (2):0.137 (2). The dihedral angles formed by the benzimidazole ring system and the benzene ring of the quinazoline group are 14.28 (5) and 4.7 (3)° for the major and minor disorder components, respectively. An intra­molecular O—H⋯O hydrogen bond is present. In the crystal, mol­ecules are linked by O—H⋯N hydrogen bonds, forming chains running parallel to [10-1]. PMID:26870556

  13. Fluorophotometric determination of histone with 3,4,5,6-tetrafluoro-2-carboxyphenylfluorone-manganese(II) complex and its characterization.

    PubMed

    Miyachi, Kanako; Hoshino, Mitsuru; Kadobayashi, Hiroko; Moriyama, Kenzo; Asano, Mamiko; Yamaguchi, Takako; Fujita, Yoshikazu

    2013-01-01

    A simple fluorophotometric method for the determination of histone has been developed. This method involves a fluorescence quenching reaction that results in the formation of a complex of manganese(II), 3,4,5,6-tetrafluoro-2-carboxyphenylfluorone (TFCPF), and histone in a non-ionic surfactant micellar medium. The calibration curve was found to be linear in the range of 0.5 to 2.0 µg/mL. The binding parameters (n, number of binding sites; K, binding constant) and thermodynamic parameters (ΔG(0), change in Gibbs free energy; ΔH(0), change in enthalpy; ΔS(0), change in entropy) were investigated spectrophotometrically for the elucidation of the reaction mechanism. The resulting binding parameters (n=4.08 and K=3.16×10(4) m(-1) at 25°C) and thermodynamic parameters (ΔG=-25.83 kJ/mol, ΔH=-9.83 kJ/mol, and ΔS=53.68 J/(mol K)) suggest that the colored complex in this reaction system is an ion-association complex between manganese(II)-TFCPF and histone.

  14. Identification of dihydromaltol (2,3-dihydro-5-hydroxy-6-methyl-4H-pyran-4-one) in Ryazhenka Kefir and comparative sensory impact assessment of related cycloenolones.

    PubMed

    Preininger, Martin; Gimelfarb, Ludmila; Li, Hui-Chen; Dias, Benjamin E; Fahmy, Farid; White, James

    2009-11-11

    Dihydromaltol (DHM; 2,3-dihydro-5-hydroxy-6-methyl-4H-pyran-4-one) was identified as a novel potent aroma compound in a dairy product, Ryazhenka kefir, using GC-olfactometry-MS. The flavor impact of the structurally related caramelized-smelling compounds DHM, 2,5-dimethyl-4-hydroxy-3(2H)-furanone (DMHF), 5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone (EHMF) and maltol was assessed in various dairy samples by applying the odor activity value concept (OAV = concentration/odor threshold) using flavor (retronasal odor) thresholds instead of odor thresholds. Commercial Ryazhenka kefir, original kefir, and kefir-culture inoculated heated milk, as well as UHT milk, evaporated milk, heated cream, and fresh pasteurized cream, were analyzed. In all dairy samples containing DHM, DMHF appeared to dominate over DHM in its flavor impact. Although DHM, the pyranoid isomer of DMHF, has been found in nature, dihydroethylmaltol (DHEM; 6-ethyl-2,3-dihydro-5-hydroxy-4H-pyran-4-one), the pyranoid isomer of EHMF (the seven carbon DMHF homologue), has not been found in nature. Therefore, DHM and its novel homologue, DHEM, were synthesized to determine their flavor thresholds and to investigate structure-odor-relationships among cycloenolones. DHEM has a strong caramelized odor. On the basis of flavor thresholds in water, DHM (50-250 microg/kg) by itself was found to be less than half as potent as DMHF but about 40 times more potent than maltol. DHEM (2.5-5 microg/kg of water) by itself was found to be more potent than DHM and close to the odor intensity of EHMF. The novel data provided on DHM and DHEM support understanding of the relationship between chemical structure and flavor intensity within the important aroma compound class, of cycloenolones.

  15. Silica gel-catalyzed one-pot syntheses in water and fluorescence properties studies of 5-amino-2-aryl-3H-chromeno[4,3,2-de][1,6]naphthyridine-4-carbonitriles and 5-amino-2-aryl-3H-quinolino[4,3,2-de][1,6]naphthyridine-4-carbonitriles.

    PubMed

    Wu, Hui; Lin, Wei; Wan, Yu; Xin, Hai-qiang; Shi, Da-qing; Shi, Yan-hui; Yuan, Rui; Bo, Rong-cheng; Yin, Wei

    2010-01-01

    The silica gel-catalyzed synthesis of 5-amino-2-aryl-3H-chromeno[4,3,2-de][1,6]naphthyridine-4-carbonitriles and 5-amino-2-aryl-3H-quinolino[4,3,2-de][1,6]naphthyridine-4-carbonitriles were simply achieved upon the one-pot cascade reaction of malononitrile with substituted 2-hydroxyacetophenone (or 2-aminoacetophenone) and aromatic aldehyde in aqueous media. The mechanistic investigation results based on electrospray ionization mass spectrometry (ESI-MS) indicated that malononitrile displayed a dual role during this transformation. Thirteen bonds were cleaved and 12 new bonds were constructed in the formation of 5-amino-2-aryl-3H-chromeno[4,3,2-de][1,6]naphthyridine-4-carbonitriles, while only 2 H(2)O molecules were removed. The fluorescence properties screening showed five new compounds have high fluorescence quantum yields.

  16. Theoretical investigation of a novel high density cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.1(3,11).1(5,9)] pentadecane.

    PubMed

    Lin, He; Zhu, Shun-guan; Zhang, Lin; Peng, Xin-hua; Chen, Peng-yuan; Li, Hong-zhen

    2013-03-01

    A novel polynitro cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15-pentaazaheptacyclo [5.5.1.1(3,11).1(5,9)]pentadecane(PNTOPAHP) has been designed and investigated at the DFT-B3LYP/6-31(d) level. Properties, such as electronic structure, IR spectrum, heat of formation, thermodynamic properties and crystal structure have been predicted. This compound is most likely to crystallize in C2/c space group, and the corresponding cell parameters are Z = 8, a = 29.78 Å, b = 6.42 Å, c = 32.69 Å, α = 90.00°, β = 151.05°, γ = 90.00° and ρ = 1.94 g/cm(3). In addition, the detonation velocity and pressure have also been calculated by the empirical Kamlet-Jacobs equation. As a result, the detonation velocity and pressure of this compound are 9.82 km/s, 44.67 GPa, respectively, a little higher than those of 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane(TEX, 9.28 km/s, 40.72 GPa). This compound has a comparable chemical stability to TEX, based on the N-NO(2) trigger bond length analysis. The bond dissociation energy ranges from 153.09 kJ mol(-1) to 186.04 kJ mol(-1), which indicates that this compound meets the thermal stability requirement as an exploitable HEDM.

  17. Durability of Ti-6Al-4V/LaRC-PETI-5 adhesive bonded system for HSCT applications

    SciTech Connect

    Parvatareddy, H.; Pasricha, A.; Dillard, D.A.; Dillard, J.G.

    1996-12-31

    Structural adhesive joints are being widely used and studied as alternatives to conventional fasteners in the aerospace, automotive, and other industries. Adhesive bonding offers advantages such as lower weight and lower manufacturing costs. Furthermore, high performance adhesives which are currently being synthesized (e.g. epoxies, phenolics, acrylics, thermoplastic polyimides) offer other useful properties such as higher modulus, higher toughness, and stability at high temperatures. In the present study, the durability of the Ti-6Al-4V/LaRC PETI-5 adhesive bonded system is being evaluated utilizing double cantilever beam (DCB) fracture specimens. These DCB tests have been used extensively to study adhesive joints. The current study is part of a comprehensive study to develop a durable material system for application in the proposed mach 2.4 high speed civil transport (HSCT) aircraft. According to the design criteria, the material system to be used on the aircraft should be durable for over 60,000 hours of flight encountering temperatures during flight in the range of 177{degrees}C. Physical aging and chemical aging of the adhesive material are some of the important issues which have to be evaluated and taken into consideration for predicting the bond durability. In order to simulate the service environment conditions of the HSCT, the Ti-6Al-4V/LaRC PETI-5 bonds were aged in one of three temperatures; 150, 177, and 204{degrees}C, at one of three different environments; atmospheric air, and reduced air pressures of 2 psi air (13.8 KPa) and 0.2 psi air (1.38 KPa).

  18. N-Glycosylation of integrin α5 acts as a switch for EGFR-mediated complex formation of integrin α5β1 to α6β4

    PubMed Central

    Hang, Qinglei; Isaji, Tomoya; Hou, Sicong; Zhou, Ying; Fukuda, Tomohiko; Gu, Jianguo

    2016-01-01

    N-Glycosylation of integrin α5β1 is involved in multiple cell behaviors. We previously reported that the N-glycosylations of the calf domain on integrin α5 (S3–5,10–14) are essential for its inhibitory effect on EGFR signaling in regulating cell proliferation. However, the importance of the individual N-glycosylation and the underlying mechanisms of inhibition remain unclear. Here, we characterize the S3–5,10–14 mutants in detail and found that the N-glycosylation of site-11 (Asn712) is key for cell growth. The restoration of site-11, unlike the other individual sites, significantly suppressed cell growth and EGFR signaling in a manner that was similar to that of wild-type (WT). Mechanistically, this N-glycosylation inhibited the response abilities upon EGF stimulation and EGFR dimerization. Interestingly, we found this N-glycosylation controlled the EGFR complex formation with integrin α5β1 or α6β4; i.e., the loss of site-11 switched EGFR-α5β1 to EGFR-α6β4, which is well known to promote cellular signaling for cell growth. Moreover, the site-11 N-glycan exhibited a more branching structure compared with other sites, which may be required for EGFR-α5β1 formation. Taken together, these data clearly demonstrate that the site-11 N-glycosylation on α5 is most important for its inhibitory effect on EGFR signaling, which may provide a novel regulatory mechanism for crosstalks between integrins and EGFR. PMID:27641064

  19. Synthesis of 4-((1E, 6E)-7-(4-hydroxy-3-methoxyphenyl)-3, 5-dioxohepta-1, 6-dienyl)-2-methoxyphenyl 4-fluorobenzoate, a novel monoester derivative of curcumin, its experimental and theoretical (DFT) studies

    NASA Astrophysics Data System (ADS)

    Srivastava, Sangeeta; Gupta, Preeti; Amandeep; Singh, Ranvijay Pratap

    2016-04-01

    Curcumin (1), isolated as a major component from the chloroform extract of Curcuma longa was converted to its ester derivative 4-((1E, 6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl)-2-methoxyphenyl 4-fluorobenzoate (2). The compound has been characterized with the help of 1H, 13C NMR, UV, IR and mass spectrometry. The molecular geometry of synthesized compound was calculated in ground state by Density functional theory (DFT/B3LYP) using 6-31G (d,p) basis set. 1H and 13C NMR chemical shifts were calculated in ground state by using Gauge-Including Atomic Orbital (GIAO) approach and these values were correlated with experimental observations. The electronic properties such as HOMO and LUMO energies were calculated using time dependent Density Functional Theory (TD-DFT). Stability of the molecule as a result of hyper conjugative interactions and electron delocalization were analysed using Natural bond orbital (NBO) analysis. Intramolecular interactions were analysed by AIM (Atom in molecule) approach. Global reactivity descriptors were calculated to study the reactive site within molecule. The vibrational wavenumbers were calculated using DFT method and assigned with the help of potential energy distribution (PED). First hyperpolarizability values have been calculated to describe the nonlinear optical (NLO) property of the synthesized compounds. Molecular electrostatic potential (MEP) analysis has also been carried out.

  20. A novel Entamoeba histolytica inositol phosphate kinase catalyzes the formation of 5PP-Ins(1,2,3,4,6)P(5).

    PubMed

    Löser, Benjamin; Nalaskowski, Marcus M; Fanick, Werner; Lin, Hongying; Tannich, Egbert; Mayr, Georg W

    2012-01-01

    The parasitic protozoan Entamoeba histolytica is able to invade human tissues by secreting proteolytic enzymes. This secretion is regulated by inositol phosphate-mediated Ca(2+) release from internal stores. To further investigate the inositol phosphate metabolism of Entamoeba histolytica four putative inositol phosphate kinase genes (ehipk1-4) were identified and their expression analyzed by real-time quantitative PCR using RNA of trophozoites. Furthermore inositol phosphate kinase EhIPK1 was recombinantly expressed, purified and enzymatically characterized. Its main activity is the conversion of InsP(6) to 5PP-Ins(1,2,3,4,6)P(5), one of the main inositol phosphates found in Entamoeba histolytica. Remarkably, EhIPK1 possesses several additional enzymatic activities, e.g. the phosphorylation of the Ca(2+)-releasing second messenger Ins(1,4,5)P(3).We were able to identify several compounds with inhibitory potential against EhIPK1. Because of the important role of inositol phosphates in the invasion of human tissues by Entamoeba histolytica, inositol phosphate metabolizing enzymes are interesting targets for novel therapeutic approaches.

  1. Synthesis, characterization and anticonvulsant activity evaluation of some 1,4-dihydropyridines and 3,5-(substituted)oxycarbonyl-1,4-dihydro-2,6-dimethyl-N-[2-(4-sulfamoylphenylamino)-acetyl]-4-(substituted)pyridines.

    PubMed

    Subudhi, Bharat Bhusan; Panda, Prasanna K; Swain, Sarada P; Sarangi, Priyambada

    2009-01-01

    A series of 3,5-(substituted)oxycarbonyl-1,4-dihydro-2,6-dimethyl-4-(substituted)pyridines (1a-j) were synthesized by Hantzsch method for pyridine synthesis. Treatment with chloroacetyl chloride produced N-(2-chloroacetyl)-3,5-(substituted)oxycarbonyl-1,4-dihydro-2,6-dimethyl-4-(substituted)pyridines (2a-e), which on further treatment with sulfanilamide resulted in 3,5-(substituted)oxycarbonyl-1,4-dihydro-2,6-dimethyl-N-[2-(4-sulfamoylphenylamino)-acetyl]-4-(substituted)pyridines (3a-e). The structures has been established on the basis of spectral (IR, 1H-NMR, mass) and elemental analysis. Compounds 1a-j and 3a-e (5 mg/kg and 10 mg/kg) were evaluated for their anticonvulsant effect against pentylenetetrazole-induced convulsions with diazepam (4 mg/kg) as the reference. Compounds 3a-e exhibited significant (p<0.01) anticonvulsant activity compared to the control.

  2. Synthesis, crystal structures and characterization of two novel organic-inorganic hybrid compounds (C5NH6)6Bi4Br18 and [C(NH2)3]3BiI6

    NASA Astrophysics Data System (ADS)

    Li, S. G.; Chen, L.; Xiang, Y.

    2017-02-01

    Two novel organic-inorganic compounds (C5NH6)6Bi4Br18 (1) and [C(NH2)3]3BiI6 (2) have been synthesized and characterized by elemental analysis, measured by DSC and single-crystal X-ray diffraction at room temperature. The crystal structure of (1) crystallizes in the monoclinic space group C2/m, with a = 17.12 (3), b = 15.3939 (1), c = 13.412 (2) Å, β = 123.702 (7)°, V = 3042.2 (8) Å3 and Z = 2. The crystal structure consists of discrete quad-core [Bi4Br18]6- anions and [C5NH6]+ cations. 2 crystallizes in triclinic space group P-1, with the following unit cell parameters: a = 9.3435 (2), b = 15.583 (4), c = 17.200 (4) Å, α = 86.383 (1), β = 75.689 (1), γ = 89.918 (6)°, V = 2421.5 (10) Å3 and Z = 4. The crystal lattice is composed of discrete [BiI6]3- anions surrounded by [C(NH2)3]+ cations. The DSC experiment of 1 clearly displays that a phase transition occurred at 124.7 K, while 2 undergoes a phase transition at 192.5 K.

  3. Synthesis, structural characterization and theoretical approach of 3-(2,6-dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine.

    PubMed

    Ni, Haiwei; Zhang, Yu; Zhang, Fang; Zhao, Jianying; Wu, Liubi; Chu, Xiaozhong

    2015-03-05

    3-(2,6-Dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine (DNOI) was synthesized and characterized by X-ray diffraction, FT-IR, FT-Raman and UV-Vis spectra. The X-ray diffraction study showed that DNOI has a one dimensional configuration, due to the intermolecular C9H⋯O1 and N4H⋯O2 hydrogen bonds. The benzene ring and the oxadiazine rings are tilted with respect to each other by 63.07° (C3N1C5C6). Vibrational spectra and electronic spectra measurements were made for the compound. Optimized geometrical structure and harmonic vibrational frequencies were computed with DFT (B3LYP, B3P86, and M062X) methods using 6-311++G(d,p) basis set. Assignments of the observed spectra were proposed. The equilibrium geometries computed by all of the methods were compared with X-ray diffraction results. The absorption spectra of the title compound were computed both in gas phase and in CH3OH solution using TD-B3LYP/6-311++G(d,p) and PCM-B3LYP/6-311++G(d,p) approaches, respectively. The calculated results provide a good description of positions of the bands maxima in the observed electronic spectrum. Temperature dependence of thermodynamic parameters in the range of 100-1000K were determined, entropy, heat capacity and enthalpy changes were increasing with temperature increasing, while for Gibbs free energy is decreasing with temperature increasing. The bond orbital occupancies, contribution from parent natural bond orbital (NBO), the natural atomic hybrids was calculated and discussed.

  4. Analysis of the 3d(sup 6)4s((sup 6)D)4f-5g supermultiplet of Fe I in laboratory and solar infrared spectra

    NASA Technical Reports Server (NTRS)

    Johansson, S.; Nave, G.; Geller, M.; Sauval, A. J.; Grevesse, N.; Schoenfeld, W. G.; Change, E. S.; Farmer, C. B.

    1994-01-01

    The combined laboratory and solar analysis of the highly excited subconfigurations 3d(sup 6)4s((sup 6)D)4f and 3d(sup 6)4s((sup 6)D)5g of Fe I has allowed us to classify 87 lines of the 4f-5g supermultiplet in the spectral region 2545-2585 per cm. The level structure of these JK-coupled configurations is predicted by semiempirical calculations and the quardrupolic approximation. Semiempirical gf-values have been calculated and are compared to gf-values derived from the solar spectrum. The solar analysis has shown that these lines, which should be much less sensitive than lower excitation lines to departures from Local Thermal Equilibrium (LTE) and to temperature uncertanties, lead to a solar abundance of iron which is consistent with the meteoritic value (A(sub Fe) = 7.51).

  5. Pharmacologic Evaluation of Antidepressant Activity and Synthesis of 2-Morpholino-5-phenyl-6H-1,3,4-thiadiazine Hydrobromide

    PubMed Central

    Sarapultsev, Alexey P.; Chupakhin, Oleg N.; Sarapultsev, Petr A.; Sidorova, Larisa P.; Tseitler, Tatiana A.

    2016-01-01

    Substituted thiadiazines exert a reliable therapeutic effect in treating stress, and a schematic description of their ability to influence all aspects of a stress response has been depicted. This study was conducted to pharmacologically evaluate compound L-17, a substituted thiadiazine, (2-morpholino-5-phenyl-6H-1,3,4-thiadiazine, hydrobromide) for possible anti-psychotic/antidepressant activity. Compound L-17 was synthesized by cyclocondensation of α-bromoacetophenone with the original morpholine-4-carbothionic acid hydrazide. Pharmacologic evaluations were conducted using methods described by E.F. Lavretskaya (1985), and in accordance with published guidelines for studying drugs for neuroleptic activity. Compound L-17 was evaluated for various possible mechanisms of action, including its effects on cholinergic system agonists/antagonists, dopaminergic neurotransmission, the adrenergic system, and 5-HT3 serotonin receptors. One or more of these mechanisms may be responsible for the beneficial effects shown by thiadiazine compounds in experiments conducted to evaluate their activity in models of acute stress and acute myocardial infarction. PMID:27213404

  6. High-Pressure Far- and Mid-Infrared Study of 1,3,5-Triamino-2,4,6-trinitrobenzene

    SciTech Connect

    Pravica, M.; Yulga, B; Tkachev, S; Liu, Z

    2009-01-01

    Synchrotron infrared measurements of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) have been performed in the far-IR and mid-IR spectral regions up to {approx}30 and {approx}40 GPa, respectively. For the far-IR experiment, no pressurizing medium was used, whereas KBr was utilized as a pressurizing medium for the mid-IR experiment. For both experiments, pressure was cycled and IR spectra were recorded at various pressures to ascertain sample survival. In the high frequency region ({approx}3000 cm{sup -1}) of the mid-IR spectra, the peak frequencies of the NH{sub 2} symmetric and antisymmetric vibrational modes steadily decrease with increasing pressure, indicating strengthening of intermolecular hydrogen bonding with pressure. In both experiments, no apparent phase transition was observed to the highest pressures studied.

  7. α-Conotoxin BuIA[T5A;P6O]: a novel ligand that discriminates between α6ß4 and α6ß2 nicotinic acetylcholine receptors and blocks nicotine-stimulated norepinephrine release.

    PubMed

    Azam, Layla; Maskos, Uwe; Changeux, Jean-Pierre; Dowell, Cheryl D; Christensen, Sean; De Biasi, Mariella; McIntosh, J Michael

    2010-12-01

    α6* (asterisk indicates the presence of additional subunits) nicotinic acetylcholine receptors (nAChRs) are broadly implicated in catecholamine-dependent disorders that involve attention, motor movement, and nicotine self-administration. Different molecular forms of α6 nAChRs mediate catecholamine release, but receptor differentiation is greatly hampered by a paucity of subtype selective ligands. α-Conotoxins are nAChR-targeted peptides used by Conus species to incapacitate prey. We hypothesized that distinct conotoxin-binding kinetics could be exploited to develop a series of selective probes to enable study of native receptor subtypes. Proline6 of α-conotoxin BuIA was found to be critical for nAChR selectivity; substitution of proline6 with 4-hydroyxproline increased the IC(50) by 2800-fold at α6/α3β2β3 but only by 6-fold at α6/α3β4 nAChRs (to 1300 and 12 nM, respectively). We used conotoxin probes together with subunit-null mice to interrogate nAChR subtypes that modulate hippocampal norepinephrine release. Release was abolished in α6-null mutant mice. α-Conotoxin BuIA[T5A;P6O] partially blocked norepinephrine release in wild-type controls but failed to block release in β4(-/-) mice. In contrast, BuIA[T5A;P6O] failed to block dopamine release in the wild-type striatum known to contain α6β2* nAChRs. BuIA[T5A;P6O] is a novel ligand for distinguishing between closely related α6* nAChRs; α6β4* nAChRs modulate norepinephrine release in hippocampus but not dopamine release in striatum.

  8. The 2012 August 11 MW 6.5, 6.4 Ahar-Varzghan earthquakes, NW Iran: aftershock sequence analysis and evidence for activity migration

    NASA Astrophysics Data System (ADS)

    Rezapour, Mehdi

    2016-02-01

    The Ahar-Varzghan doublet earthquakes with magnitudes MW 6.5 and 6.4 occurred on 2012 August 11 in northwest Iran and were followed by many aftershocks. In this paper, we analyse ˜5 months of aftershocks of these events. The Ahar-Varzghan earthquakes occurred along complex faults and provide a new constraint on the earthquake hazard in northwest Iran. The general pattern of relocated aftershocks defines a complex seismic zone covering an area of approximately 25 × 10 km2. The Ahar-Varzghan aftershock sequence shows a secondary activity which started on November 7, approximately 3 months after the main shocks, with a significant increase in activity, regarding both number of events and their magnitude. This stage was characterized by a seismic zone that propagated to the west of the main shocks. The catalogue of aftershocks for the doublet earthquake has a magnitude completeness of Mc 2.0. A below-average b-value for the Ahar-Varzghan sequence indicates a structural heterogeneity in the fault plane and the compressive stress state of the region. Relocated aftershocks occupy a broad zone clustering east-west with near-vertical dip which we interpret as the fault plane of the first of the doublet main shocks (MW 6.5). The dominant depth range of the aftershocks is from 3 to about 20 km, and the focal depths decrease toward the western part of the fault. The aftershock activity has its highest concentration in the eastern and middle parts of the active fault, and tapers off toward the western part of the active fault segment, indicating mainly a unilateral rupture toward west.

  9. Spitzer Phase Curve Constraints for WASP-43b at 3.6 and 4.5 μm

    NASA Astrophysics Data System (ADS)

    Stevenson, Kevin B.; Line, Michael R.; Bean, Jacob L.; Désert, Jean-Michel; Fortney, Jonathan J.; Showman, Adam P.; Kataria, Tiffany; Kreidberg, Laura; Feng, Y. Katherina

    2017-02-01

    Previous measurements of heat redistribution efficiency (the ability to transport energy from a planet’s highly irradiated dayside to its eternally dark nightside) show considerable variation between exoplanets. Theoretical models predict a positive correlation between heat redistribution efficiency and temperature for tidally locked planets; however, recent Hubble Space Telescope (HST) WASP-43b spectroscopic phase curve results are inconsistent with current predictions. Using the Spitzer Space Telescope, we obtained a total of three phase curve observations of WASP-43b (P = 0.813 days) at 3.6 and 4.5 μm. The first 3.6 μm visit exhibits spurious nightside emission that requires invoking unphysical conditions in our cloud-free atmospheric retrievals. The two other visits exhibit strong day–night contrasts that are consistent with the HST data. To reconcile the departure from theoretical predictions, WASP-43b would need to have a high-altitude, nightside cloud/haze layer blocking its thermal emission. Clouds/hazes could be produced within the planet’s cool, nearly retrograde mid-latitude flows before dispersing across its nightside at high altitudes. Since mid-latitude flows only materialize in fast-rotating (≲ 1 day) planets, this may explain an observed trend connecting measured day–night contrast with planet rotation rate that matches all current Spitzer phase curve results. Combining independent planetary emission measurements from multiple phases, we obtain a precise dayside hemisphere H2O abundance (2.5× {10}-5{--}1.1× {10}-4 at 1σ confidence) and, assuming chemical equilibrium and a scaled solar abundance pattern, we derive a corresponding metallicity estimate that is consistent with being solar (0.4–1.7). Using the retrieved global CO+CO2 abundance under the same assumptions, we estimate a comparable metallicity of 0.3–1.7× solar. This is the first time that precise abundance and metallicity constraints have been determined from multiple

  10. Panic Disorder is Associated with the Serotonin Transporter Gene (SLC6A4) But Not the Promoter Region (5-HTTLPR)

    PubMed Central

    Strug, Lisa J.; Suresh, Rathi; Fyer, Abby; Talati, Ardesheer; Adams, Philip B.; Li, Weili; Hodge, Susan E.; Gilliam, T. Conrad; Weissman, Myrna M.

    2008-01-01

    Panic disorder (PD) and social anxiety disorder (SAD) are moderately heritable anxiety disorders. We analyzed five genes, derived from pharmacological or translational mouse models, in a new case-control study of PD and SAD in European Americans: (1) the serotonin transporter (SLC6A4), (2) the serotonin receptor 1A (HTR1A), (3) catechol-o-methyltransferase (COMT), (4) a regulator of g-protein signalling, RGS2, and (5) the gastrin releasing peptide receptor (GRPR). Cases were interviewed using the Schedule for Affective disorders and Schizophrenia (SADS-LA-IV) and were required to have a probable or definite lifetime diagnosis of PD (N = 179), SAD (161) or both (140), with first onset by age 31 and a family history of anxiety. Final diagnoses were determined using the best estimate procedure, blind to genotyping data. Controls were obtained from the NIMH Human Genetics Initiative; only subjects above 25 years of age who screened negative for all psychiatric symptoms were included (N = 470). A total of 45 SNPs were successfully genotyped over the 5 selected genes using Applied Biosystems SNPlex protocol. SLC6A4 provided strong and consistent evidence of association with the PD and PD+SAD groups, with the most significant association in both groups being at rs140701 (χ2=10.72, p=0.001 with PD and χ2=8.59, p=0.003 in the PD+SAD group). This association remained significant after multiple test correction. Those carrying at least one copy of the haplotype A-A-G constructed from rs3794808, rs140701 and rs4583306 have 1.7 times the odds of PD than those without the haplotype (90%CI 1.2-2.3). The SAD only group did not provide evidence of association, suggesting a PD driven association. The findings remained after adjustment for age and sex, and there was no evidence that the association was due to population stratification. The promoter region of the gene, 5-HTTLPR, did not provide any evidence of association, regardless of whether analyzed as a triallelic or biallelic

  11. Final report on the safety assessment of 6-Amino-m-Cresol, 6-Amino-o-Cresol, 4-Amino-m-Cresol, 5-Amino-4-Chloro-o-Cresol, 5-Amino-6-Chloro-o-Cresol, and 4-Chloro-2-Aminophenol.

    PubMed

    2004-01-01

    Each of these ingredients function as hair colorants. 5-Amino-4-Chloro-o-Cresol and 5-Amino-6-Chloro-o-Cresol are identified as oxidative hair dyes, that is, they are combined with an oxidizing agent before being applied to the hair. 6-Amino-m-Cresol, 6-Amino-o-Cresol, 4-Amino-m-Cresol, and 5-Amino-4-Chloro-o-Cresol are used in oxidative hair dyes, but it is not known if they are also used in nonoxidative (semipermanent) hair dyes. No toxicologically significant impurities are present with these two ingredients. To supplement the safety test data on these ingredients, available data on related ingredients (4-amino-2-hydroxytoluene and p-,m-, and o-aminophenol) previously found safe as used by the Cosmetic Ingredient Review (CIR) Expert Panel were summarized. 5-Amino-4-Chloro-o-Cresol and 5-Amino-6-Chloro-o-Cresol do not absorb significant ultraviolet radiation in the UVB region and none in the UVA region, although 4-Amino-m-Cresol had a symmetrical UV absorption peak at 300 nm. Percutaneous penetration of 5-Amino-4-Chloro-o-Cresol and 5-Amino-6-Chloro-o-Cresol alone was significant, but when combined with oxidative developer, skin absorption was extremely low. Both of these dyes are excreted rapidly via the urine. Repeated exposure of animal skin to 5-Amino-4-Chloro-o-Cresol and 5-Amino-6-Chloro-o-Cresol failed to produce any cumulative irritation and single exposures up to 10%were not irritating to animal skin. 5-Amino-4-Chloro-o-Cresol and 5-Amino-6-Chloro-o-Cresol combined with oxidizer were not sensitizers in guinea pig maximization tests. Ocular irritation resulted from exposure of animals to undiluted 5-Amino-4-Chloro-o-Cresol, but not to a 5%solution. Only minor irritation was observed with 5%5-Amino-6-Chloro-o-Cresol. Subchronic toxicity testing in animals using 5-Amino-4-Chloro-o-Cresol, 5-Amino-6-Chloro-o-Cresol, and 4-Amino-m-Cresol did not yield any adverse reactions. 6-Amino-m-Cresol and 4-Amino-m-Cresol were generally not mutagenic in in vitro and in

  12. A second polymorph of 2,4,6-tris­(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine

    PubMed Central

    Ng, Seik Weng

    2012-01-01

    The mol­ecule of the title compound, C18H21N9, is nearly planar, with the three pyrazole rings aligned at 2.40 (5), 9.27 (5) and 9.71 (5)° with respect to the triazine ring. The triazine ring is planar (r.m.s. deviation = 0.005 Å), the distortion from a hexa­gonal arrangement arising from the angles at the N [112.4 (1)–113.1 (1)°] and C [127.1 (1)–127.6 (1)°] atoms deviating from 120°. The crystal studied was an inversion twin. PMID:23284510

  13. Solvent effect on infrared spectra of methyl methacrylate in CCl4/C6H14, CHCl3/C6H14 and C2H5OH/C6H14 binary solvent systems.

    PubMed

    Zheng, Jianping; Liu, Qing; Zhang, Hui; Fang, Danjun

    2004-11-01

    Research of methyl methacrylate (MMA) in three kinds of binary solvent systems (CCl4/C6H14, CHCl3/C6H14 and C2H5OH/C6H14) on the infrared (IR) spectra was reported. Two types of carbonyl stretching vibration bands for MMA in CHCl3/C6H14 or C2H5OH/C6H14 mixtures were found with the changing of the mole fraction of CHCl3 (XCHCl3) or C2H5OH (XC2H5OH). The carbonyl stretching vibration bands at lower frequencies in the above two mixtures were attributed to the formation of hydrogen bonding between MMA and CHCl3 or C2H5OH. While in CCl4/C6H14 mixtures there was only one type of carbonyl stretching vibration band of MMA. Good linear correlations between the frequencies of C=O or C=C stretching vibration band of MMA and XCCl4, XCHCl3 or XC2H5OH were found, respectively. The solute-solvent interactions in the three different binary solvent systems were discussed in detail.

  14. 2,3,6-/3,4,5-Trimethyl substituted diaryl carotenoid derivatives (Chlorobiaceae) in petroleums of the Belarussian Pripyat River Basin

    USGS Publications Warehouse

    Clifford, D.J.; Clayton, J.L.; Sinninghe, Damste J.S.

    1998-01-01

    Degradation products of the 2,3,6-/3,4,5-trimethyl substituted analog of isorenieratene were characterized in Belarussian petroleums. Devonian oils of low maturity were found to contain high concentrations (e.g., 35 mg/g) of C40 diaryl isoprenoids (2,3,6-/3,4,5-trimethyl substitution) along with an abundance of maturation-related compounds. A maturation scheme for diaryl carotenoid (2,3,6-/3,4,5-trimethyl substitution) precursors was proposed. Diaryl isoprenoids and aryl isoprenoid (2,3,6- and 3,4,5-trimethyl substitutions) contents were found to decrease as a function of maturity. Maturity parameters based on (i) the ratio of two specific C15 aryl isoprenoids and (ii) the ratio of C15 (2,3,6) aryl isoprenoids to C40 diaryl isoprenoids (2,3,6-/3,4,5) were proposed.Degradation products of the 2,3,6-/3,4,5-trimethyl substituted analog of isorenieratene were characterized in Belarussian petroleums. Devonian oils of low maturity were found to contain high concentrations (e.g., 35 mg/g) of C40 diaryl isoprenoids (2,3,6-/3,4,5-trimethyl substitution) along with an abundance of maturation-related compounds. A maturation scheme for diaryl carotenoid (2,3,6-/3,4,5-trimethyl substitution) precursors was proposed. Diaryl isoprenoids and aryl isoprenoid (2,3,6- and 3,4,5-trimethyl substitutions) contents were found to decrease as a function of maturity. Maturity parameters based on (i) the ratio of two specific C15 aryl isoprenoids and (ii) the ratio of C15 (2,3,6) aryl isoprenoids to C40 diaryl isoprenoids (2,3,6-/3,4,5) were proposed.

  15. The 5f2-->5f16d1 absorption spectrum of Cs2GeF6:U4+ crystals: A quantum chemical and experimental study.

    PubMed

    Ordejón, Belén; Karbowiak, Miroslaw; Seijo, Luis; Barandiarán, Zoila

    2006-08-21

    Single crystals of U(4+)-doped Cs2GeF6 with 1% U4+ concentration have been obtained by the modified Bridgman-Stockbarger method in spite of the large difference in ionic radii between Ge4+ and U4+ in octahedral coordination. Their UV absorption spectrum has been recorded at 7 K, between 190 and 350 nm; it consists of a first broad and intense band peaking at about 38,000 cm(-1) followed by a number of broad bands of lower intensity from 39,000 to 45,000 cm(-1). None of the bands observed shows appreciable fine vibronic structure, so that the energies of experimental electronic origins cannot be deduced and the assignment of the experimental spectrum using empirical methods based on crystal field theory cannot be attempted. Alternatively, the profile of the absorption spectrum has been obtained theoretically using the U-F bond lengths and totally symmetric vibrational frequencies of the ground 5f2 - 1A(1g) and 5f16d(t(2g))1 - iT(1u) excited states, their energy differences, and their corresponding electric dipole transition moments calculated using the relativistic ab initio model potential embedded cluster method. The calculations suggest that the observed bands are associated with the lowest five 5f2 - 1A(1g)-->5f16d(t(2g))1 - iT(1u) (i = 1-5) dipole allowed electronic origins and their vibrational progressions. In particular, the first broad and intense band peaking at about 38,000 cm(-1) can be safely assigned to the 0-0 and 0-1 members of the a(1g) progression of the 5f2 - 1A(1g)-->5f16d(t(2g))1 - 1T(1u) electronic origin. The electronic structure of all the states with main configurational character 5f16d(t(2g))1 has been calculated as well. The results show that the lowest crystal level of this manifold is 5f16d(t(2g))1 - 1E(u) and lies about 6200 cm(-1) above the 5f2 level closest in energy, which amounts to some 11 vibrational quanta. This large energy gap could result in low nonradiative decay and efficient UV emission, which suggest the interest of

  16. Electronic Structure and Multisite Basicity of the Pyramidal Phosphinidene-Bridged Dimolybdenum Complex [Mo2(η(5)-C5H5)(μ-κ(1):κ(1),η(5)-PC5H4)(η(6)-C6H3(t)Bu3)(CO)2(PMe3)].

    PubMed

    Albuerne, Isabel G; Alvarez, M Angeles; García, M Esther; García-Vivó, Daniel; Ruiz, Miguel A

    2015-10-19

    The title phosphinidene complex could be sequentially protonated with HBF4·OEt2 or [H(OEt2)2](BAr'4) to give the phosphido-bridged derivatives [Mo2Cp(μ-κ(1):κ(1),η(5)-HPC5H4)(η(6)-HMes*)(CO)2(PMe3)]X and then the hydrides [Mo2Cp(H)(μ-κ(1):κ(1),η(5)-HPC5H4)(η(6)-HMes*)(CO)2(PMe3)]X2 (X = BF4, BAr'4; Ar' = 3,5-C6H3(CF3)2; Mes* = 2,4,6-C6H2(t)Bu3). Density functional theory (DFT) calculations revealed that the most favored site for initial electrophilic attack is the metallocene Mo atom, but attachment of the electrophile to the phosphinidene P atom gives more stable products. This was in agreement with all other reactions investigated, which invariably involved the attachment of the added electrophile at the P site. Thus, the title compound reacted with S8 at 223 K to give the thiophosphinidene-bridged complex [Mo2Cp{μ-κ(1):κ(1),η(5)-P(S)C5H4}(η(6)-HMes*)(CO)2(PMe3)], a poorly stable molecule which reacted with MeI at room temperature to give the corresponding thiolatophosphido derivative, isolated as [Mo2Cp{μ-κ(1):κ(1),η(5)-P(SMe)C5H4}(η(6)-HMes*)(CO)2(PMe3)](BAr'4) (P-S = 2.128(4) Å) after anion exchange with Na(BAr'4). Reaction of the title compound with MeI proceeded smoothly to give the corresponding methylphosphido derivative, isolated analogously as [Mo2Cp{μ-κ(1):κ(1),η(5)-P(Me)C5H4}(η(6)-HMes*)(CO)2(PMe3)](BAr'4). The related complex [Mo2Cp{μ-κ(1):κ(1),η(5)-P(Me)C5H4}(η(6)-HMes*)(CO)2(PMe2Ph)](BAr'4) (P-C(Me) = 1.841(5) Å) could be prepared analogously from the neutral precursor [Mo2Cp{μ-κ(1):κ(1),η(5)-PC5H4}(η(6)-HMes*)(CO)2(PMe2Ph)]. In contrast, reaction of the title complex with ethylene sulfide involved opening of the C2S ring and formation of new P-C and Mo-S bonds (1.886(7) and 2.493(2) Å, respectively), with displacement of the PMe3 ligand, to give the phosphido-thiolato complex [Mo2Cp{μ-κ(2)(P,S):κ(1)P,η(5)-P(C2H4S)C5H4}(η(6)-HMes*)(CO)2]. All these derivatives of the title complex displayed an unusual

  17. Adipic acid-2,4-diamino-6-(4-meth-oxy-phen-yl)-1,3,5-triazine (1/2).

    PubMed

    Thanigaimani, Kaliyaperumal; Razak, Ibrahim Abdul; Arshad, Suhana; Jagatheesan, Rathinavel; Santhanaraj, Kulandaisamy Joseph

    2012-10-01

    The asymmetric unit of the title compound, 2C(10)H(11)N(5)O·C(6)H(10)O(4), consists of a 2,4-diamino-6-(4-meth-oxy-phen-yl)-1,3,5-triazine mol-ecule and one-half mol-ecule of adipic acid which lies about an inversion center. The triazine ring makes a dihedral angle of 12.89 (4)° with the adjacent benzene ring. In the crystal, the components are linked by N-H⋯O and O-H⋯N hydrogen bonds, thus generating a centrosymmetric 2 + 1 unit of triazine and adipic acid mol-ecules with R(2) (2)(8) motifs. The triazine mol-ecules are connected to each other by N-H⋯N hydrogen bonds, forming an R(2) (2)(8) motif and a supra-molecular ribbon along the c axis. The 2 + 1 units and the supra-molecular ribbons are further inter-linked by weak N-H⋯O, C-H⋯O and C-H⋯π inter-actions, resulting in a three-dimensional network.

  18. Saturn's tropospheric composition and clouds from Cassini/VIMS 4.6-5.1 μm nightside spectroscopy

    NASA Astrophysics Data System (ADS)

    Fletcher, Leigh N.; Baines, Kevin H.; Momary, Thomas W.; Showman, Adam P.; Irwin, Patrick G. J.; Orton, Glenn S.; Roos-Serote, Maarten; Merlet, C.

    2011-08-01

    The latitudinal variation of Saturn's tropospheric composition (NH 3, PH 3 and AsH 3) and aerosol properties (cloud altitudes and opacities) are derived from Cassini/VIMS 4.6-5.1 μm thermal emission spectroscopy on the planet's nightside (April 22, 2006). The gaseous and aerosol distributions are used to trace atmospheric circulation and chemistry within and below Saturn's cloud decks (in the 1- to 4-bar region). Extensive testing of VIMS spectral models is used to assess and minimise the effects of degeneracies between retrieved variables and sensitivity to the choice of aerosol properties. Best fits indicate cloud opacity in two regimes: (a) a compact cloud deck centred in the 2.5-2.8 bar region, symmetric between the northern and southern hemispheres, with small-scale opacity variations responsible for numerous narrow light/dark axisymmetric lanes; and (b) a hemispherically asymmetric population of aerosols at pressures less than 1.4 bar (whose exact altitude and vertical structure is not constrained by nightside spectra) which is 1.5-2.0× more opaque in the summer hemisphere than in the north and shows an equatorial maximum between ±10° (planetocentric). Saturn's NH 3 spatial variability shows significant enhancement by vertical advection within ±5° of the equator and in axisymmetric bands at 23-25°S and 42-47°N. The latter is consistent with extratropical upwelling in a dark band on the poleward side of the prograde jet at 41°N (planetocentric). PH 3 dominates the morphology of the VIMS spectrum, and high-altitude PH 3 at p < 1.3 bar has an equatorial maximum and a mid-latitude asymmetry (elevated in the summer hemisphere), whereas deep PH 3 is latitudinally-uniform with off-equatorial maxima near ±10°. The spatial distribution of AsH 3 shows similar off-equatorial maxima at ±7° with a global abundance of 2-3 ppb. VIMS appears to be sensitive to both (i) an upper tropospheric circulation (sensed by NH 3 and upper-tropospheric PH 3 and hazes) and

  19. Synthesis and molecular characterization of 5,5‧-((2,4-dichlorophenyl)methylene)bis(1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione)

    NASA Astrophysics Data System (ADS)

    Barakat, Assem; Al-Najjar, Hany J.; Al-Majid, Abdullah Mohammed; Soliman, Saied M.; Mabkhot, Yahia Nasser; Ghabbour, Hazem A.; Fun, Hoong-Kun

    2015-03-01

    A simple, economical, and green approach to the synthesis of 5,5‧-((2,4-dichlorophenyl)methylene)bis(1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione) 4 using a tandem Aldol condensation-Michael addition process in aqueous diethylamine medium was described. The 3D structure of the latter was confirmed by single-crystal X-ray structure determination. The molecular structure of the titled compound was calculated using DFT B3LYP/6-311G(d,p) method. The calculated geometric parameters are in good agreement with the experimental data obtained from our reported X-ay structure. The two pyrimidinetrione rings have C16 and C20 atoms deviated significantly from the ring plane. The electronic spectra of the studied compound have been calculated using the TD-DFT method. The longest wavelength band (257.8 nm, f = 0.0276) occurs due to H → L (86%) transition. The 1H and 13C NMR calculated chemical shifts using GIAO method showed good correlation with the experimental data. The molecular electrostatic potential (MEP) showed that the most reactive sites for electrophilic and nucleophilic attacks are the carbonyl oxygen (O5) and the H21 atoms, respectively. The NBO calculations were performed to predict the natural atomic charges at the different atomic sites and to study the different intramolecular charge transfer (ICT) interactions occurring in the studied system. Interestingly, there is some delocalization of electron densities from the occupied σ-type NBO of the C20sbnd H21 to the unoccupied π∗-NBO of the two adjacent carbonyl groups.

  20. 2-Methylpyridinium/pyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olates as potent anticonvulsant agents—synthesis and crystal structure

    SciTech Connect

    Mangaiyarkarasi, G.; Kalaivani, D.

    2013-12-15

    The molecular salt, 2-methylpyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropy-rimidin-4-olate) (I), is prepared from the ethanolic solution of 1-chloro-2,4-dinitrobenzene, pyrimidine-2,4,6-(1H,3H,5H)-trione (barbituric acid) and 2-methylpyridine at room temperature, and the molecular salt, pyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate (II), is prepared from the same reactants, by dissolving them in hot DMSO and ethanol mixture at 70°C. The structures of I and II are characterized by visible, IR, {sup 1}H-NMR, {sup 13}C-NMR and elemental analysis and confirmed by single crystal X-ray analysis. Both the salts crystallize in triclinic crystal system with sp. gr. P-bar1. They possess noticeable anticonvulsant activity even at low concentration (25 mg/kg). Acute toxicity studies of these complexes indicate that LD{sub 50} values are greater than 1500 mg/kg and the tested animals do not show any behavioural changes.

  1. 2-Methylpyridinium/pyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olates as potent anticonvulsant agents—synthesis and crystal structure

    NASA Astrophysics Data System (ADS)

    Mangaiyarkarasi, G.; Kalaivani, D.

    2013-12-01

    The molecular salt, 2-methylpyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropy-rimidin-4-olate) ( I), is prepared from the ethanolic solution of 1-chloro-2,4-dinitrobenzene, pyrimidine-2,4,6-(1H,3H,5H)-trione (barbituric acid) and 2-methylpyridine at room temperature, and the molecular salt, pyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate ( II), is prepared from the same reactants, by dissolving them in hot DMSO and ethanol mixture at 70°C. The structures of I and II are characterized by visible, IR, 1H-NMR, 13C-NMR and elemental analysis and confirmed by single crystal X-ray analysis. Both the salts crystallize in triclinic crystal system with sp. gr. . They possess noticeable anticonvulsant activity even at low concentration (25 mg/kg). Acute toxicity studies of these complexes indicate that LD50 values are greater than 1500 mg/kg and the tested animals do not show any behavioural changes.

  2. Benzyl 5-hy­droxy-4-oxapenta­cyclo­[5.4.1.02,6.03,10.08,11]dodecane-3-carboxyl­ate

    PubMed Central

    Karpoormath, Rajshekhar; Naicker, Tricia; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.

    2011-01-01

    The title compound, C19H18O4, exhibits a long C—C bond [1.575 (2) Å] in the cage structure. In the crystal, pairs of O—H⋯O hydrogen bonds link the mol­ecules into centrosymmetric dimers. C—H⋯O inter­actions also occur. PMID:21754154

  3. 40 CFR 721.9730 - 1,3,5-Triazin-2-amine, 4-di-meth-yl-a-mino-6-substituted-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 1,3,5-Triazin-2-amine, 4-di-meth-yl-a... New Uses for Specific Chemical Substances § 721.9730 1,3,5-Triazin-2-amine, 4-di-meth-yl-a-mino-6... substances generically identified as 1,3,5-triazin-2-amine, 4-di-meth-yl-a-mino-6-substituted- (PMN Nos....

  4. 40 CFR 721.9730 - 1,3,5-Triazin-2-amine, 4-di-meth-yl-a-mino-6-substituted-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 1,3,5-Triazin-2-amine, 4-di-meth-yl-a... New Uses for Specific Chemical Substances § 721.9730 1,3,5-Triazin-2-amine, 4-di-meth-yl-a-mino-6... substances generically identified as 1,3,5-triazin-2-amine, 4-di-meth-yl-a-mino-6-substituted- (PMN Nos....

  5. 40 CFR 721.9730 - 1,3,5-Triazin-2-amine, 4-di-meth-yl-a-mino-6-substituted-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 1,3,5-Triazin-2-amine, 4-di-meth-yl-a... New Uses for Specific Chemical Substances § 721.9730 1,3,5-Triazin-2-amine, 4-di-meth-yl-a-mino-6... substances generically identified as 1,3,5-triazin-2-amine, 4-di-meth-yl-a-mino-6-substituted- (PMN Nos....

  6. 40 CFR 721.9730 - 1,3,5-Triazin-2-amine, 4-di-meth-yl-a-mino-6-substituted-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 1,3,5-Triazin-2-amine, 4-di-meth-yl-a... New Uses for Specific Chemical Substances § 721.9730 1,3,5-Triazin-2-amine, 4-di-meth-yl-a-mino-6... substances generically identified as 1,3,5-triazin-2-amine, 4-di-meth-yl-a-mino-6-substituted- (PMN Nos....

  7. Effect of Natural Aging and Cold Working on Microstructures and Mechanical Properties of Al-4.6Cu-0.5Mg-0.5Ag alloy

    NASA Astrophysics Data System (ADS)

    Chen, Yu-Te; Lee, Sheng-Long; Bor, Hui-Yun; Lin, Jing-Chie

    2013-06-01

    This research investigates the effects of natural aging and cold working prior to artificial aging on microstructures and mechanical properties of Al-4.6Cu-0.5Mg-0.5Ag alloy. Mechanical properties relative to microstructure variations were elucidated by the observations of the optical microscope (OM), differential scanning calorimeter (DSC), electrical conductivity meter (pct IACS), and transmission electron microscopy (TEM). The results showed that natural aging treatment has little noticeable benefit on the quantity of precipitation strengthening phases and mechanical properties, but it increases the precipitation strengthening rate at the initial stage of artificial aging. Cold working brings more lattice defects which suppress Al-Cu (GP zone) and Mg-Ag clustering, and therefore the precipitation of Ω phase decreases. Furthermore, more dislocations are formed, leading to precipitate the more heterogeneous nucleation of θ' phase. The above-mentioned precipitation phenomena and strain hardening effect are more obvious with higher degrees of cold working.

  8. 2-(2-Thienyl)-5,6-dihydroxy-4-carboxypyrimidines as inhibitors of the hepatitis C virus NS5B polymerase: discovery, SAR, modeling, and mutagenesis.

    PubMed

    Koch, Uwe; Attenni, Barbara; Malancona, Savina; Colarusso, Stefania; Conte, Immacolata; Di Filippo, Marcello; Harper, Steven; Pacini, Barbara; Giomini, Claudia; Thomas, Steven; Incitti, Ilario; Tomei, Licia; De Francesco, Raffaele; Altamura, Sergio; Matassa, Victor G; Narjes, Frank

    2006-03-09

    Infections caused by hepatitis C virus (HCV) are a significant world health problem for which novel therapies are in urgent demand. The polymerase of HCV is responsible for the replication of viral RNA. We recently disclosed dihydroxypyrimidine carboxylates 2 as novel, reversible inhibitors of the HCV NS5B polymerase. This series was further developed into 5,6-dihydroxy-2-(2-thienyl)pyrimidine-4-carboxylic acids such as 34 (EC50 9.3 microM), which now show activity in the cell-based HCV replication assay. The structure-activity relationship of these inhibitors is discussed in the context of their physicochemical properties and of the polymerase crystal structure. We also report the results of mutagenesis experiments which support the proposed binding model, which involves pyrophosphate-like chelation of the active site Mg ions.

  9. N-(4-Meth-oxy-phen-yl)-6-methyl-2-phenyl-5-{[4-(tri-fluoro-meth-yl)anilino]meth-yl}pyrimidin-4-amine.

    PubMed

    Cieplik, Jerzy; Pluta, Janusz; Bryndal, Iwona; Lis, Tadeusz

    2013-11-27

    The title compound, C26H23F3N4O, crystallizes with two symmetry-independent mol-ecules in the asymmetric unit, denoted A and B, which differ mainly in the rotation of the meth-oxy-phenyl ring. The -CF3 group of mol-ecule B is disordered by rotation, with the F atoms split over two sets of sites; the occupancy factor for the major component is 0.853 (4). The dihedral angles between the pyrimidine ring and the attached phenyl, meth-oxy-phenyl and tri-fluoro-methyl-phenyl rings are 8.1 (2), 37.5 (2) and 70.7 (2)°, respectively, in mol-ecule A, and 9.3 (2), 5.3 (2) and 79.7 (2)° in mol-ecule B. An intra-molecular N-H⋯N hydrogen bond occurs in each mol-ecule. In the crystal, two crystallographically independent mol-ecules associate into a dimer via a pair of N-H⋯N hydrogen bonds, with a resulting R 2 (2)(12) ring motif and π-π stacking inter-actions [centroid-centroid distance = 3.517 (4) Å] between the pyrimidine rings. For the A mol-ecules, there are inter-molecular C-H⋯O hydrogen bonds between an aryl C atom of meth-oxy-phenyl ring and a meth-oxy O atom of an adjacent mol-ecule. A similar inter-action is lacking in the B mol-ecules.

  10. Stereoselectivity of a potent calcium antagonist, 1-benzyl-3-pyrrolidinyl methyl 2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

    PubMed

    Tamazawa, K; Arima, H; Kojima, T; Isomura, Y; Okada, M; Fujita, S; Furuya, T; Takenaka, T; Inagaki, O; Terai, M

    1986-12-01

    Four enantiomers (3a-d) of the title compound, YM-09730 (3), were synthesized by the reaction of (-)- or (+)-5-(methoxycarbonyl)-2, 6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (1a or 1b) with (S)- or (R)-1-benzyl-3-pyrrolidinol (2a or 2b). [3H]Nitrendipine binding affinity and coronary vasodilating activity of these compounds were evaluated. The absolute configuration of the most potent enantiomer (3a) with the longest duration was unequivocally determined to be (S)-1,4-dihydropyridine-C4 and (S)-pyrrolidine-C3 (S,S) by X-ray crystallographic study on 3a X HBr as well as 3a X HCl. The configuration of 1a corresponds to R, and the other enantiomers of 3 were respectively determined by chemical correlation. The potency order of the four enantiomers was (S,S)-3a greater than (S,R)-3b greater than (R,R)-3d greater than (R,S)-3c. Latent chiral characters of nifedipine derivatives with the identical ester groups were assigned by comparison of their puckering modes of 1,4-dihydropyridine (DHP) rings with those found in 3a X HCl or 3a X HBr. On the basis of the assignment, it has been revealed that the (S)-DHP nifedipine derivatives possess the synperiplanar carbonyl group at C5. The conformational restriction may be a factor causing stereoselectivity of antagonism.

  11. Structural characterization, vibrational study, NLO and DFT calculations of a novel organic sulfate monohydrate templated with (S)-(-)-2,6-diammonium-4,5,6,7-tetrahydrobenzothiazole

    NASA Astrophysics Data System (ADS)

    Barhoumi, Abir; Mhiri, Tahar; Dammak, Thameur; Suñol, Joan Josep; Belhouchet, Mohamed

    2017-01-01

    A single crystal of (S)-(-)-2,6-diammonium-4,5,6,7-tetrahydrobenzothiazole sulfate monohydrate has been synthesized and grown at room temperature by slow evaporation of aqueous solution. The studied compound crystallizes in the space group P212121 of the orthorhombic system with cell parameters a = 7.0014(12), b = 8.7631(15), c = 19.773(3) Å. We report the molecular structure and the theoretical and experimental vibrational spectra of the synthesized compound. The atomic arrangement, which is an alternation of organic inorganic layers linked together through hydrogen bonds, gives rise to three types of rings formed by the interconnection of organic-inorganic entities. The experimental FT-IR and the Raman spectra the synthesized compound were recorded and analyzed. The peaks assignment has been made unambiguously from the literature. To confirm the assignment, the experimental spectra were compared with theoretical spectra obtained with the Gaussian 98 program by the Density Functional Theory (DFT) method using B3LYP function with the LanL2DZ basis set. Moreover, to study the nonlinear optical (NLO) property of this compound, the hyperpolarizability βtot, the electric dipole μtot and the polarizability αtot were calculated using the DFT. Based on our calculation the synthesized compound has a non-zero hyperpolarizability suggesting that it may be used in some NLO applications.

  12. Identification of in vivo and in vitro metabolites of 4,5-dimethoxycanthin-6-one by HPLC-Q-TOF-MS/MS.

    PubMed

    Miao, Xiaolei; Wang, Junjun; Chen, Liang; Peng, Zhihong; Chen, Yong

    2016-05-01

    4,5-Dimthexycanthin-6-one and 5-hydroxy-4-methoxycanthin-6-one are the main active ingredients of Picrasma quassioides, which is a widely used herbal medicine for the treatment of gastroenteritis, snakebite, infection and hypertension in China. In the present study, the in vitro metabolites of 4,5-dimethoxycanthin-6-one in rat, mouse, dog and human liver microsomes, as well as the in vivo metabolites in rat plasma and urine following a single oral dose of 4,5-dimethoxycanthin-6-one, were identified by high-performance liquid chromatography combined with triple TOF mass spectrometry (HPLC-TOF/MS/MS). The metabolites were elucidated based on an accurate mass measurement, the MS/MS fragmentation patterns, the retention times of the parent drug and its metabolites, and the relevant drug biotransformation rules. After incubation in liver mcrosomes for 50 min, 4,5-dimethoxycanthin-6-one produced 8 phase I metabolites including 2 mono-demethylated metabolites (M1, M2), 3 mono-hydroxylated metabolites (M3-M5), and 3 mono-demethylated and mono-hydroxylated metabolites (M6-M8) in rat and mouse liver microsomes, 7 phase I metabolites (without M7) in dog and human liver microsomes. After a single oral administration of 4,5-dimethoxycanthin-6-one to rats, there were 3 phase I metabolites (M1, M2 and M5) detected in rat plasma and 5 phase I metabolites (M1-M5) in rat urine. Phase II metabolites were not detected in rat plasma and urine. Among these metabolites, mono-demethylated metabolites (M1 and M2) were the major metabolites of 4,5-dimethoxycanthin-6-one, mono-hydroxylated metabolites (M3-M5) were the minor metabolites of 4,5-dimethoxycanthin-6-one.

  13. Francais de base. Programme de 9 ans, materiel didactique: 4e, 5e et 6e annees (Core French. Nine-Year Study Program, Instructional Materials: 4th, 5th and 6th Grades).

    ERIC Educational Resources Information Center

    Manitoba Dept. of Education, Winnipeg. Bureau of French Education.

    Official instructional materials for the first three years (grades 4-6) of the Manitoba Department of Education's core French language program consist of units in geography, weather and calendars, holidays, and music designed for each of the three instructional levels. The units on geography focus on Manitoba and Canada. Units on the calendar and…

  14. 2-r-(4-Chloro­phen­yl)-6-c-phenyl-3,4,5,6-tetra­hydro-2H-thio­pyran-4-one 1-oxide

    PubMed Central

    Thiruvalluvar, A.; Balamurugan, S.; Butcher, R. J.; Pandiarajan, K.; Devanathan, D.

    2008-01-01

    The thio­pyran unit of the title mol­ecule, C17H15ClO2S, is in chair form. A crystallographic mirror plane bis­ects the mol­ecule, passing through the O=S and the opposite C=O atoms of the central ring, with statistical disorder of the Cl atom. The geometry around the S atom is tetra­hedral and the carbonyl C is planar. The 4-chloro­phenyl group at the 2 position and the phenyl ring at the 6 position have equatorial orientations. Inter­molecular C—H⋯O and C—H⋯Cl hydrogen bonds are found in the crystal structure. In addition, there is a short O⋯C inter­molecular contact [2.970 (5) Å]. PMID:21581339

  15. Design, synthesis and evaluation of dialkyl 4-(benzo[d][1,3]dioxol-6-yl)-1,4-dihydro-2,6-dimethyl-1-substituted pyridine-3,5-dicarboxylates as potential anticonvulsants and their molecular properties prediction.

    PubMed

    Prasanthi, G; Prasad, K V S R G; Bharathi, K

    2013-08-01

    The present study is on the development of dialkyl 4-(benzo[d][1,3]dioxol-6-yl)-1,4-dihydro-2,6-dimethyl-1-substituted pyridine-3,5-dicarboxylate derivatives as isosteric analogues of isradipine and nifedipine, by the replacement of benzofurazanyl and 2-nitrophenyl groups respectively with benzo[d][1,3]dioxo-6-yl group, as potential anticonvulsants. Fivfteen new derivatives (8a-8o) were synthesized and tested for anticonvulsant activity using maximal electroshock and subcutaneous pentylenetetrazole induced seizure methods. Compound 8f possessing free NH group in 1,4-dihydropyridine ring, diethyl ester functionality at the positions 3 and 5 showed significant anticonvulsant and antioxidant activities. This was also supported by molecular properties prediction data. Selected compounds were evaluated for antinociceptive activity in capsaicin induced nociception assay at 10 mg/kg body weight, but displayed no significant activity at the tested dose.

  16. Synthesis and biological activity of the calcium modulator (R) and (S)-3-methyl 5-pentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

    PubMed

    Zhang, Bang-le; He, Wei; Shi, Xin; Huan, Meng-Lei; Huang, Qiu-Ju; Zhou, Si-Yuan

    2010-02-01

    An efficient total synthesis of (R) and (S)-3-methyl 5-pentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate in high optical purities is reported. The useful step is the resolution of racemic 2, 6-dimethyl-5-methoxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid by using commercially available Cinchona alkaloids cinchonidine and quinidine as the resolving agents. Under the optimum conditions, the optical purities for R- and S-enantiomers are extremely high (ee>99.5%). The further dihydropyridine receptor binding activity assay shows that the S-enantiomer is more potent than R-enantiomer both in rat cardiac (approximately 19 times) and cerebral cortex membrane (12 times).

  17. Volumetric Properties of the Mixture Diethyl carbonate C5H10O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1511, LB4522_V)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Volumetric Properties of the Mixture Diethyl carbonate C5H10O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1511, LB4522_V)' providing data from direct measurement of low-pressure thermodynamic speed of sound at variable mole fraction and constant temperature, in the single-phase region(s).

  18. In vivo kinetics of U4/U6·U5 tri-snRNP formation in Cajal bodies.

    PubMed

    Novotný, Ivan; Blažíková, Michaela; Staněk, David; Herman, Petr; Malinsky, Jan

    2011-02-15

    The U4/U6·U5 tri-small nuclear ribonucleoprotein particle (tri-snRNP) is an essential pre-mRNA splicing factor, which is assembled in a stepwise manner before each round of splicing. It was previously shown that the tri-snRNP is formed in Cajal bodies (CBs), but little is known about the dynamics of this process. Here we created a mathematical model of tri-snRNP assembly in CBs and used it to fit kinetics of individual snRNPs monitored by fluorescence recovery after photobleaching. A global fitting of all kinetic data determined key reaction constants of tri-snRNP assembly. Our model predicts that the rates of di-snRNP and tri-snRNP assemblies are similar and that ∼230 tri-snRNPs are assembled in one CB per minute. Our analysis further indicates that tri-snRNP assembly is approximately 10-fold faster in CBs than in the surrounding nucleoplasm, which is fully consistent with the importance of CBs for snRNP formation in rapidly developing biological systems. Finally, the model predicted binding between SART3 and a CB component. We tested this prediction by Förster resonance energy transfer and revealed an interaction between SART3 and coilin in CBs.

  19. Non-covalent DNA groove-binding by 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine.

    PubMed Central

    Marsch, G A; Ward, R L; Colvin, M; Turteltaub, K W

    1994-01-01

    The cooked meat mutagen 2-amino-1-methyl-6-phenyl-imidazo[4,5-b]pyridine (PhIP) is metabolized in vivo to electrophilic intermediates that covalently bind to DNA guanines. Here we address the mechanism of PhIP's non-covalent interaction with DNA by using spectroscopic and computational methodologies. NMR methodologies indicated that upon addition of DNA, PhIP aromatic protons underwent a small, 0.11-0.12 p.p.m. upfield shift. DNA phosphorus resonances of non-covalent PhIP-DNA complexes broadened and slightly shifted upfield, while DNA base imino proton resonances shifted slightly downfield relative to DNA alone. UV and fluorescence spectra of PhIP titrated with DNA showed no detectable shifting and hypochromism of absorbance or fluorescence bands. In the presence of DNA, PhIP fluorescence was efficiently quenched by acrylamide, but not by silver ion. Further, the NMR spectra suggest that PhIP is in fast exchange with the DNA, and is slightly specific for adenine-thymine (A-T) sequences. Finally, structural arguments based on quantum chemistry calculations suggested that PhIP and its metabolites are unlikely to intercalate into DNA. These data collectively indicate that PhIP non-covalently binds in a groove of DNA. PMID:7816632

  20. Hydrogen bonding and molecular rearrangement in 1,3,5-triamino-2,4,6-trinitrobenzene under compression.

    PubMed

    Ojeda, Oscar U; Çağın, Tahir

    2011-10-27

    We studied the structural behavior and properties of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) under hydrostatic compression using atomistic and electronic (ab initio) level computations. We observed a marked change in the intermolecular hydrogen-bonding network upon compression of the crystal without change in crystal symmetry. The changes in molecular arrangement are found to have a profound impact on various observable properties: energetic, vibrational spectra, structural, and elastic properties. From the analysis of vibrational modes, we observed that the changes are mainly due to the nitro and amino groups. An increase in the number of hydrogen bonding interactions along the c-axis of the crystals results in providing the extra stabilization energy. In addition to analyze the isolated molecule and dimer, this molecular rearrangement is systematically studied and characterized in the condensed phase. From higher-level ab initio calculations, the potential energy surface of the dimer indicates the presence of a region with two local minima within 3.42 kcal/mol difference in energy. Since this behavior is not associated with a change of symmetry of the crystal unit cell, the possible coexistence of two molecular arrangements might lead to the loss of a definitive inversion center for bulk. The calculated elastic constants of the crystal dramatically reveal the changes via large increases in certain components. Implications on the observed pressure-induced rearrangement behavior on the mechanical, optical, and thermodynamic properties of TATB are further discussed, and correlations with experimental spectroscopic data are provided.

  1. Design, synthesis and biological evaluation of 5-hydroxy, 5-substituted-pyrimidine-2,4,6-triones as potent inhibitors of gelatinases MMP-2 and MMP-9.

    PubMed

    Nicolotti, Orazio; Catto, Marco; Giangreco, Ilenia; Barletta, Maria; Leonetti, Francesco; Stefanachi, Angela; Pisani, Leonardo; Cellamare, Saverio; Tortorella, Paolo; Loiodice, Fulvio; Carotti, Angelo

    2012-12-01

    Matrix metalloproteinases (MMPs) are attractive biological targets that play a key role in many physiopathological processes such as degradation of extracellular matrix proteins, release and cleavage of cell-surface receptors, tumour progression, homeostatic regulation and innate immunity. A series of 5-hydroxy, 5-substituted pyrimidine-2,4,6-triones were rationally designed, prepared and tested as inhibitors of gelatinases MMP-2 and MMP-9 and collagenase MMP-8. On one side, the presence of the 5-hydroxyl group, that represents an typical feature of this class of compounds, ensured an attractive pharmacokinetic profile while on the other suitably substituted biaryl molecular fragments, attached to position 5 through a ketomethylene linker, guaranteed favourable interaction in the deep region of the S(1)' enzymatic subsite. This rational design led to the discovery of highly potent MMP inhibitors. In particular, biphenyl derivatives bearing at the para position COCH(3) and OCF(3) substituents permitted to inhibit gelatinases MMP-2 and MMP-9, with IC(50) values as low as 30 nM and 21 nM, respectively, whereas the introduction at the same position of the bulkier SO(2)CH(3) group afforded a potent collagenase MMP-8 inhibitor with an IC(50) value equal to 66 nM. Molecular docking simulations allowed us to elucidate key interactions driving the binding of the top active compounds towards their preferred MMP target.

  2. Sr(4 + n)Mn(3+)(4)Mn(4+)(n)O(10 + 3n): a new homologous series of oxygen-vacancy-ordered perovskites built from Mn(3+)O(5) pyramids and Mn(4+)O(6) octahedra.

    PubMed

    Suescun, Leopoldo; Dabrowski, Bogdan

    2008-04-01

    A new homologous series of oxygen-vacancy-ordered perovskites with the formula Sr_{4+n}Mn;{3+}_4Mn;{4+}_nO_{10+3n} is proposed based on the structural trends found for the recently described Sr(4)Mn(4)O(10), Sr(5)Mn(5)O(13) and Sr(7)Mn(7)O(19) compounds. These compounds correspond to n = 0 (Sr(4)Mn;{3+}_4O(10)), n = 1 (Sr(5)Mn;{3+}_4Mn(4+)O(13)) and n = 3 (Sr(7)Mn;{3+}_4Mn;{4+}_3O(19)) members of the series. A linear set of four Mn(3+)O(5) pyramids placed on the ab plane and pointing along the +x, -y, +y, -x directions defines the n = 0 building block for the series. The nth members can be constructed from blocks containing four pyramids and n Mn(4+)O(6) octahedra with 2/m symmetry. Compounds in the related systems CaMnO(x) and LaCuO(x), containing Mn(3+) and Cu(2+) pyramids and Mn(4+) and Cu(3+) octahedra have also been found to be members of the series. The size and charge of the A-site cation and the apical distortion of the pyramidally coordinated B-site cation are shown to be important factors in the stabilization of certain members of the series. A qualitative explanation for the absence of some of the possible members of the series is presented based on these factors.

  3. Certain Malvaceae Plants Have a Unique Accumulation of myo-Inositol 1,2,4,5,6-Pentakisphosphate

    PubMed Central

    Phillippy, Brian Q.; Perera, Imara Y.; Donahue, Janet L.; Gillaspy, Glenda E.

    2015-01-01

    Methods used to quantify inositol phosphates in seeds lack the sensitivity and specificity necessary to accurately detect the lower concentrations of these compounds contained in the leaves of many plants. In order to measure inositol hexakisphosphate (InsP6) and inositol pentakisphosphate (InsP5) levels in leaves of different plants, a method was developed to concentrate and pre-purify these compounds prior to analysis. Inositol phosphates were extracted from leaves with diluted HCl and concentrated on small anion exchange columns. Reversed-phase solid phase extraction cartridges were used to remove compounds that give peaks that sometimes interfere during HPLC. The method permitted the determination of InsP6 and InsP5 concentrations in leaves as low as 10 µM and 2 µM, respectively. Most plants analyzed contained a high ratio of InsP6 to InsP5. In contrast, certain members of the Malvaceae family, such as cotton (Gossypium) and some hibiscus (Hibiscus) species, had a preponderance of InsP5. Radiolabeling of cotton seedlings also showed increased amounts of InsP5 relative to InsP6. Why some Malvaceae species exhibit a reversal of the typical ratios of these inositol phosphates is an intriguing question for future research. PMID:27135328

  4. Discovery of novel 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine derivatives as γ-secretase modulators (Part 2).

    PubMed

    Takai, Takafumi; Koike, Tatsuki; Nakamura, Minoru; Kajita, Yuichi; Yamashita, Toshiro; Taya, Naohiro; Tsukamoto, Tetsuya; Watanabe, Tomomichi; Murakami, Koji; Igari, Tomoko; Kamata, Makoto

    2016-07-15

    γ-Secretase modulators (GSMs), which lower pathogenic amyloid beta (Aβ) without affecting the production of total Aβ or Notch signal, have emerged as a potential therapeutic agent for Alzheimer's disease (AD). A novel series of 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine derivatives was discovered and characterized as GSMs. Optimization of substituents at the 8-position of the core scaffold using ligand-lipophilicity efficiency (LLE) as a drug-likeness guideline led to identification of various types of high-LLE GSMs. Phenoxy compound (R)-17 exhibited especially high LLE as well as potent in vivo Aβ42-lowering effect by single administration. Furthermore, multiple oral administration of (R)-17 significantly reduced soluble and insoluble brain Aβ42, and ameliorated cognitive deficit in novel object recognition test (NORT) using Tg2576 mice as an AD model.

  5. Synthesis and anticonvulsant activity evaluation of 6-substituted-[1,2,4]triazolo[3,4-a](tetrazolo[5,1-a])phthalazine derivatives.

    PubMed

    Bian, Ming; Deng, Xian-Qing; Gong, Guo-Hua; Wei, Cheng-Xi; Quan, Zhe-Shan

    2013-08-01

    With the aim of finding new anticonvulsant drugs, new 6-substituted-[1,2,4]triazolo[3,4-a] (tetrazolo[5,1-a]) phthalazine derivatives (1-34) have been designed and synthesized. All the compounds were evaluated for their anticonvulsant activities using the maximal electroshock test (MES). Most of the synthesized compounds exhibited potent anticonvulsant activities in the MES. The most promising compound 14 showed significant anticonvulsant activity in MES test with ED₅₀ value of 9.3 mg/kg. It displayed a wide margin of safety with protective index much higher than the standard drug Carbamazepine. And the potency of compound 14 against seizures induced by Pentylenetetrazole, Isoniazid, Thiosemicarbazide and 3-Mercaptopropionic acid in the chemical-induced seizure tests suggested that compound 14 displayed wide spectrum of activity in several models.

  6. Spectral and in vitro antimicrobial properties of 2-oxo-4-phenyl-6-styryl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid transition metal complexes

    NASA Astrophysics Data System (ADS)

    Dhankar, Raksha P.; Rahatgaonkar, Anjali M.; Chorghade, Mukund S.; Tiwari, Ashutosh

    2-oxo-4-phenyl-6-styryl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid (ADP) was complexed with acetates of Mn(II), Ni(II), Cu(II) and Zn(II). The structures of the ligand and its metal complexes were characterized by microanalysis, IR, NMR, UV-vis spectroscopy, magnetic susceptibility and TGA-DTA analyses. Octahedral and square planar geometries were suggested for the complexes in which the central metal ion coordinated with sbnd O donors of ligand and acetate ions. Each ligand binds the metal using carboxylate oxygens. The ligand and complexes were evaluated for their antimicrobial activities against different species of pathogenic bacteria and fungi. The present novel pyrimidine containing complexes could constitute a new group of antibacterial and antifungal agents.

  7. 2-Methyl­sulfanyl-5,6-dihydro-2H-1,3-dithiolo[4,5-b][1,4]dioxin-2-ium tetra­fluoro­borate

    PubMed Central

    Zhou, Guoquan; Chen, Xinzhi

    2012-01-01

    The title compound, C6H7O2S3 +·BF4 −, consists of a planar 2-thioxo-1,3-dithiol-4,5-yl unit [maximum deviation from the ring plane = 0.020 (3) Å], with an ethyl­enedi­oxy group fused at the 4,5-positions; the ethyl­enedi­oxy C atoms are disordered over two positions with site-occupancy factors of 0.5. The 1,4-dioxine ring has a twist-chair conformation. Weak cation–anion S⋯F inter­actions [3.022 (4)–3.095 (4) Å] and an S⋯O [3.247 (4) Å] inter­action are present. PMID:22590011

  8. Naphtho[1',2':4,5]imidazo[1,2-a]pyridine-5,6-diones: Synthesis, enzymatic reduction and cytotoxic activity.

    PubMed

    Šarlauskas, Jonas; Pečiukaitytė-Alksnė, Milda; Misevičienė, Lina; Marozienė, Audronė; Polmickaitė, Evelina; Staniulytė, Zita; Čėnas, Narimantas; Anusevičius, Žilvinas

    2016-01-15

    Naphtho[1',2':4,5]imidazo[1,2-a]pyridine-5,6-diones (NPDOs), a new type of N-heterocycle-fused o-quinones, have been synthesized. They have been found to be efficient electron-accepting substrates of NADPH-dependent single-electron-transferring P-450R and two-electron transferring NQO1, generating reactive oxygen species (ROS) with a concomitant decrease in NADPH, which is consistent with redox-cycling. The reactivity of NPDOs toward P-450R (in terms of kcat/Km) varied in the range of 10(6)-10(7)M(-1)s(-1), while their reduction by NQO1 proceeded much faster, approaching the diffusion control limit (kcat/Km∼10(8)-10(9)M(-1)s(-1)). NPDOs exhibited relatively high cytotoxic activity against human lung carcinoma (A-549) and breast tumor (MCF-7) cell lines (LC50=0.1-8.3μM), while promyelocytic leukemia cells (HL-60) were less sensitive to NPDOs (LC50⩾10μM). 3-Nitro-substituted NPDO (11) revealed the highest potency against both A-549 and MCF-7 cell lines, with LC50 of 0.12±0.03μM and 0.28±0.08μM, respectively. Dicoumarol partly suppressed the activity of the compounds against A-594 and MCF-7 cell lines, suggesting that their cytotoxic action might be partially influenced by NQO1-mediated bioreductive activation.

  9. Synthesis, structure and properties of tetrachlorido[N2,N2,N4,N4,N6,N6-hexakis((pyridin-2-yl)methyl)-1,3,5-triazine-2,4,6-triamine]dicopper(II) bis(acetonitrile), [Cu2Cl4(L)]·2CH3CN

    NASA Astrophysics Data System (ADS)

    Uma Maheswari, Palanisamy; van Albada, Gerard A.; Modec, Barbara; Kozlevčar, Bojan; Reedijk, Jan

    2012-04-01

    The bisadduct of Cu(II) chloride with the potential nonadentate ligand N2,N2,N4,N4,N6,N6-hexakis((pyridin-2-yl)methyl)-1,3,5-triazine-2,4,6-triamine, [Cu2Cl4(L)]·2CH3CN, is described. Each of the 2 Cu(II) ions is in a 5-coordinate geometry, intermediate between square pyramidal and tetragonal pyramidal, comprising a CuN3Cl2 chromophore. The intramolecular Cu-Cu distance of 7.511(2) Å is too large for a significant magnetic interaction, as confirmed by EPR spectroscopy. All Cu-N and Cu-Cl distances are as commonly found. An acetonitrile solvent molecule is filling a lattice cavity. Packing interactions also appear as normal and intermolecular Cu-Cu contacts are 8.773(2) and 9.991(2) Å.

  10. Diethyl 4-[5-(4-chloro­phen­yl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydro­pyridine-3,5-dicarboxyl­ate

    PubMed Central

    Fun, Hoong-Kun; Loh, Wan-Sin; Vijesh, A. M.; Isloor, Arun M.; Malladi, Shridhar

    2012-01-01

    In the title compound, C22H24ClN3O4, intra­molecular C—H⋯O and C—H⋯N hydrogen bonds form S(9) and S(7) ring motifs, respectively. The 1,4-dihydro­pyridine ring adopts a flattened boat conformation. The benzene ring makes a dihedral angle of 33.36 (6)° with the pyrazole ring. In the crystal, pairs of N—H⋯N hydrogen bonds link the mol­ecules into inversion dimers. The dimers are stacked in column along the a axis through N—H⋯O and C—H⋯N hydrogen bonds. The crystal packing also features C—H⋯π inter­actions involving the pyrazole ring. PMID:22590200

  11. Flow Behavior and Constitutive Equation of Ti-6.5Al-2Sn-4Zr-4Mo-1W-0.2Si Titanium Alloy

    NASA Astrophysics Data System (ADS)

    Yang, Xuemei; Guo, Hongzhen; Liang, Houquan; Yao, Zekun; Yuan, Shichong

    2016-04-01

    In order to get a reliable constitutive equation for the finite element simulation, flow behavior of Ti-6.5Al-2Sn-4Zr-4Mo-1W-0.2Si alloy under high temperature was investigated by carrying a series of isothermal compression tests at temperatures of 1153-1293 K and strain rates of 0.01-10.0 s-1 on the Gleeble-1500 simulator. Results showed that the true stress-strain curves exhibited peaks at small strains, after which the flow stress decreased monotonically. Ultimately, the flow curves reached steady state at the strain of 0.6, showing a dynamic flow softening phenomenon. The effects of strain rate, temperature, and strain on the flow behavior were researched by establishing a constitutive equation. The relations among stress exponent, deformation activation energy, and strain were preliminarily discussed by using strain rate sensitivity exponent and dynamic recrystallization kinetics curve. Stress values predicted by the modified constitutive equation showed a good agreement with the experimental ones. The correlation coefficient ( R) and average absolute relative error (AARE) were 98.2% and 4.88%, respectively, which confirmed that the modified constitutive equation could give an accurate estimation of the flow stress for BT25y titanium alloy.

  12. X-ray crystallography of methyl (6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4 H-pyran)-3-carboxylate

    NASA Astrophysics Data System (ADS)

    Sharma, Suresh; Banerjee, Bubun; Brahmachari, Goutam; Kant, Rajni; Gupta, Vivek K.

    2016-12-01

    The organic carbonitrile namely methyl (6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4 H-pyran)- 3-carboxylate is synthesized via one-pot multi-component reaction at room temperature using commercially available urea as inexpensive and environmentally benign organo-catalyst and its crystal structure is determined by X-ray technique. The crystals are monoclinic, sp. gr. C2/ c, a = 12.3069(8) Å, b = 9.7023(7) Å, c = 24.812(2) Å, β = 94.862(6)°, Z = 8. The dihedral angle between pyran and phenyl rings is 87.8(1)°; the pyran ring is almost planar The dihedral angle between the mean planes of phenyl ring and nitro group is 44.4(2)°. The crystal structure is stabilized by N-H···N and N-H···O hydrogen bonds. In addition, C-H···π interactions are also observed in the crystal structure.

  13. Reactions of Fe+ coordinated to the [pi]-donating ligands C2H4, c-C5H5, C6H6 and C60 with N2O and CO: probing the bonding in (C60)Fe+

    NASA Astrophysics Data System (ADS)

    Baranov, Vladimir; Bohme, Diethard K.

    1995-11-01

    Experimental results are reported for gas-phase reactions of Fe+ coordinated to the [pi]-donating ligands C2H4, c-C5H5, C6H6 and C60 with N2O and CO. Reaction rate coefficients and product distributions were measured with the selected-ion flow tube (SIFT) technique operating at 294 ± 3 K and a helium buffer gas pressure of 0.35 ± 0.01 Torr. The measurements provide intrinsic efficiencies for the primary and higher-order ligation of these XFe+ cations with CO and N2O and their corresponding coordination numbers. The coordination numbers are consistent with known ground state electronic structures. Many of the ligated ions were synthesized by ion/molecule ligation reactions in the gas phase for the first time, including XFe(CO)n+ and XFe(N2O)+ with X = C2H4, c-C5H5 and C6H6, (C60)Fe(N2O)+, (C60)FeO+ and (C60)FeO(N2O)+. Also, the measurements provided an experimental assessment of the mode of bonding in (C60)Fe+.

  14. Volumetric Properties of the Mixture Dimethyl carbonate C3H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1511, LB4517_V)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Volumetric Properties of the Mixture Dimethyl carbonate C3H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1511, LB4517_V)' providing data from direct measurement of low-pressure thermodynamic speed of sound at variable mole fraction and constant temperature, in the single-phase region(s).

  15. Synthesis and Screening of Modified 6,6'-Bis(5,5,8,8-tetramethyl-5,6,7,8-tetrahydrobenzo[e][1,2,4]triazin-3-yl)-2,2'-bipyridine Ligands for Actinide and Lanthanide Separation in Nuclear Waste Treatment.

    PubMed

    Afsar, Ashfaq; Distler, Petr; Harwood, Laurence M; John, Jan; Westwood, James

    2016-11-04

    Effects of chloro and bromo substitution at the 4-position of the pyridine ring of 6,6'-bis(5,5,8,8-tetramethyl-5,6,7,8-tetrahydrobenzo[e][1,2,4]triazin-3-yl)-2,2'-bipyridine (CyMe4-BTBP) have been studied with regard to the extraction of Am(III) from Eu(III) and Cm(III) from 0.1-3 M HNO3. Similarly to CyMe4-BTBP, a highly efficient (DAm > 10 at 3 M HNO3) and selective (SFAm/Eu > 100 at 3 M HNO3) extraction was observed for Cl-CyMe4-BTBP and Br-CyMe4-BTBP in 1-octanol but in the absence of a phase-transfer agent.

  16. Eco-friendly methodology to prepare N-heterocycles related to dihydropyridines: microwave-assisted synthesis of alkyl 4-arylsubstituted-6-chloro-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate and 4-arylsubstituted-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione.

    PubMed

    Rodríguez, Hortensia; Martin, Osnieski; Suarez, Margarita; Martín, Nazario; Albericio, Fernando

    2011-11-21

    Here we describe the efficient synthesis of alkyl 4-arylsubstituted-6-chloro-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylates and 4-arylsubstituted-4,7-dihydro-furo[3,4-b]pyridine-2,5(1H,3H)-diones via microwave-accelerated reaction of alkyl 4-arylsubstituted-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylates with the appropriate reagents. This eco-friendly approach to these valuable dihydropyridine derivatives does not involve the harsh or highly contaminating conditions common in classical heating and offers a reduction or even elimination of solvent use and recovery, simplification of the work-up procedures, facility of scale up, and low energy consumption, in addition to moderate to higher yields.

  17. Isolation of the serotoninergic 5-HT4(e) receptor from human heart and comparative analysis of its pharmacological profile in C6-glial and CHO cell lines

    PubMed Central

    Mialet, Jeanne; Berque-Bestel, Isabelle; Eftekhari, Pierre; Gastineau, Monique; Giner, Mireille; Dahmoune, Yamina; Donzeau-Gouge, Patrick; Hoebeke, Johan; Langlois, Michel; Sicsic, Sames; Fischmeister, Rodolphe; Lezoualc'h, Frank

    2000-01-01

    RT–PCR technique was used to clone the human 5-HT4(e) receptor (h5-HT4(e)) from heart atrium. We showed that this h5-HT4(e) receptor splice variant is restricted to brain and heart atrium. Recombinant h5-HT4(e) receptor was stably expressed in CHO and C6-glial cell lines at 347 and 88 fmol mg−1 protein, respectively. Expression of h5-HT4(e) receptors at the cell membrane was confirmed by immunoblotting. The receptor binding profile, determined by competition with [3H]-GR113808 of a number of 5-HT4 ligands, was consistent with that previously reported for other 5-HT4 receptor isoforms. Surprisingly, we found that the rank order of potencies (EC50) of 5-HT4 agonists obtained from adenylyl cyclase functional assays was inversely correlated to their rank order of affinities (Ki) obtained from binding assays. Furthermore, EC50 values for 5-HT, renzapride and cisapride were 2 fold lower in C6-glial cells than in CHO cells. ML10302 and renzapride behaved like partial agonists on the h5-HT4(e) receptor. These results are in agreement with the reported low efficacy of the these two compounds on L-type Ca2+ currents and myocyte contractility in human atrium. A constitutive activity of the h5-HT4(e) receptor was observed in CHO cells in the absence of any 5-HT4 ligand and two 5-HT4 antagonists, GR113808 and ML10375, behaved as inverse agonists. These data show that the h5-HT4(e) receptor has a pharmacological profile which is close to the native h5-HT4 receptor in human atrium with a functional potency which is dependent on the cellular context in which the receptor is expressed. PMID:10683202

  18. Assessment of Tumor Response to the Vascular Disrupting Agents 5,6-Dimethylxanthenone-4-Acetic Acid or Combretastatin-A4-Phosphate by Intrinsic Susceptibility Magnetic Resonance Imaging

    SciTech Connect

    McPhail, Lesley D. Griffiths, John R. D.Phil.; Robinson, Simon P.

    2007-11-15

    Purpose: To investigate the use of the transverse magnetic resonance imaging (MRI) relaxation rate R{sub 2}* (s{sup -1}) as a biomarker of tumor vascular response to monitor vascular disrupting agent (VDA) therapy. Methods and Materials: Multigradient echo MRI was used to quantify R{sub 2}* in rat GH3 prolactinomas. R{sub 2}* is a sensitive index of deoxyhemoglobin in the blood and can therefore be used to give an index of tissue oxygenation. Tumor R{sub 2}* was measured before and up to 35 min after treatment, and 24 h after treatment with either 350 mg/kg 5,6-dimethylxanthenone-4-acetic acid (DMXAA) or 100 mg/kg combretastatin-A4-phosphate (CA4P). After acquisition of the MRI data, functional tumor blood vessels remaining after VDA treatment were quantified using fluorescence microscopy of the perfusion marker Hoechst 33342. Results: DMXAA induced a transient, significant (p < 0.05) increase in tumor R{sub 2}* 7 min after treatment, whereas CA4P induced no significant changes in tumor R{sub 2}* over the first 35 min. Twenty-four hours after treatment, some DMXAA-treated tumors demonstrated a decrease in R{sub 2}*, but overall, reduction in R{sub 2}* was not significant for this cohort. Tumors treated with CA4P showed a significant (p < 0.05) reduction in R{sub 2}* 24 h after treatment. The degree of Hoechst 33342 uptake was associated with the degree of R{sub 2}* reduction at 24 h for both agents. Conclusions: The reduction in tumor R{sub 2}* or deoxyhemoglobin levels 24 h after VDA treatment was a result of reduced blood volume caused by prolonged vascular collapse. Our results suggest that DMXAA was less effective than CA4P in this rat tumor model.

  19. Discovery and evaluation of selective N-type calcium channel blockers: 6-unsubstituted-1,4-dihydropyridine-5-carboxylic acid derivatives.

    PubMed

    Yamamoto, Takashi; Niwa, Seiji; Tokumasu, Munetaka; Onishi, Tomoyuki; Ohno, Seiji; Hagihara, Masako; Koganei, Hajime; Fujita, Shin-ichi; Takeda, Tomoko; Saitou, Yuki; Iwayama, Satoshi; Takahara, Akira; Iwata, Seinosuke; Shoji, Masataka

    2012-06-01

    A structure-activity relationship study of 6-unsubstituted-1,4-dihydropyridine and 2,6-unsubstituted-1,4-dihydropyridine derivatives was conducted in an attempt to discover N-type calcium channel blockers that were highly selective over L-type calcium channel blockers. Among the tested compounds, (+)-4-(3,5-dichloro-4-methoxy-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-cinnamyl ester was found to be an effective and selective N-type calcium channel blocker with oral analgesic potential.

  20. Dissolution and sorption of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and 2,4,6-trinitrotoluene (TNT) residues from detonated mineral surfaces.

    PubMed

    Jaramillo, Ashley M; Douglas, Thomas A; Walsh, Marianne E; Trainor, Thomas P

    2011-08-01

    Composition B (Comp B) is a commonly used military formulation composed of the toxic explosive compounds 2,4,6-trinitrotoluene (TNT), and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Numerous studies of the temporal fate of explosive compounds in soils, surface water and laboratory batch reactors have been conducted. However, most of these investigations relied on the application of explosive compounds to the media via aqueous addition and thus these studies do not provide information on the real world loading of explosive residues during detonation events. To address this we investigated the dissolution and sorption of TNT and RDX from Comp B residues loaded to pure mineral phases through controlled detonation. Mineral phases included nontronite, vermiculite, biotite and Ottawa sand (quartz with minor calcite). High Performance Liquid Chromatography and Attenuated Total Reflectance Fourier Transform Infrared spectroscopy were used to investigate the dissolution and sorption of TNT and RDX residues loaded onto the mineral surfaces. Detonation resulted in heterogeneous loading of TNT and RDX onto the mineral surfaces. Explosive compound residues dissolved rapidly (within 9 h) in all samples but maximum concentrations for TNT and RDX were not consistent over time due to precipitation from solution, sorption onto mineral surfaces, and/or chemical reactions between explosive compounds and mineral surfaces. We provide a conceptual model of the physical and chemical processes governing the fate of explosive compound residues in soil minerals controlled by sorption-desorption processes.

  1. Structure and properties of Dinuclear [RuII([n]aneS4)] complexes of 3,6-Bis(2-pyridyl)-1,2,4,5-tetrazine.

    PubMed

    Newell, Mike; Ingram, James D; Easun, Timothy L; Vickers, Steven J; Adams, Harry; Ward, Michael D; Thomas, Jim A

    2006-01-23

    The synthesis of dinuclear [Ru(II)([n]aneS(4))] (where n = 12, 14) complexes of the bridging ligand 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine are reported. The X-ray structures of both of the new complexes are compared to a newly obtained structure for a dinuclear [Ru(II)([9]aneS(3))]-based analogue, whose synthesis has previously been reported. A comparison of the electrochemistry of the three complexes reveals that the first oxidation of the [Ru(II)([n]aneS(4))]-based systems is a ligand-based couple, indicating that the formation of the radical anion form of the bridging ligand is stabilized by metal center coordination. Spectroelectrochemistry studies on the mixed-valence form of the new complexes suggest that they are Robin and Day Class II systems. The electrochemical and electronic properties of these complexes is rationalized by a consideration of the pi-bonding properties of thiacrown ligands.

  2. Characterization of U4 and U6 interactions with the 5' splice site using a S. cerevisiae in vitro trans-splicing system.

    PubMed

    Johnson, T L; Abelson, J

    2001-08-01

    Spliceosome assembly has been characterized as the ordered association of the snRNP particles U1, U2, and U4/U6.U5 onto pre-mRNA. We have used an in vitro trans-splicing/cross-linking system in Saccharomyces cerevisiae nuclear extracts to examine the first step of this process, 5' splice site recognition. This trans-splicing reaction has ATP, Mg(2+), and splice-site sequence requirements similar to those of cis-splicing reactions. Using this system, we identified and characterized a novel U4-5' splice site interaction that is ATP-dependent, but does not require the branch point, the 3' splice site, or the 5' end of the U1 snRNA. Additionally, we identified several ATP-dependent U6 cross-links at the 5' splice site, indicating that different regions of U6 sample it before a U6-5' splice site interaction is stabilized that persists through the first step of splicing. This work provides evidence for ATP-dependent U4/U6 association with the 5' splice site independent of ATP-mediated U2 association with the branch point. Furthermore, it defines specific nucleotides in U4 and U6 that interact with the 5' splice site at this early stage, even in the absence of base-pairing with the U1 snRNA.

  3. Infrared band intensities and global warming potentials of CF4, C2F6, C3F8, C4F10, C5F12, and C6F14

    NASA Astrophysics Data System (ADS)

    Roehl, C. M.; Boglu, D.; Brühl, C.; Moortgat, G. K.

    1995-04-01

    IR band intensities have been measured for the species: CF4, C2F6, C3F8, C4F10, C5F12, and C6F14 via Fourier transform spectroscopy and compared to previous literature values if available. Relative radiative forcing calculations have been performed using these data in order to determine the global warming potential of the particular species. The relative forcing (compared to CFC11, per volume) increases with molecular weight in the above series from 0.47 to 2.1, the GWP for a time horizon of 100 yrs from 1.1 to 4.7. This corresponds to a GWP on CO2 basis per mass of about 5000.

  4. X-ray atomic orbital analysis of 4f and 5d electron configuration of SmB6 at 100, 165, 230 and 298 K.

    PubMed

    Funahashi, Shiro; Tanaka, Kiyoaki; Iga, Fumitoshi

    2010-06-01

    Accurate electron-density measurement of SmB(6) at 100, 165, 230 and 298 K, and X-ray atomic orbital (XAO) analysis were carried out. The 4f-electron density around Sm and 5d electron density at approximately 1 A from Sm were analysed by XAO analysis. The 5d electron density is due to the electrons of the 5d(J = 5/2)Gamma(8) orbitals which stem from the e(g) orbitals in the strong field approximation. The change in electron populations of the 5d(5/2)Gamma(8) orbitals with temperature is similar to that of the resistivity. Since the conduction band consists of 5d(5/2)Gamma(8) and B-2p orbitals according to band theory, this indicates that the larger populations of the 5d(5/2)Gamma(8) orbitals correspond to the larger number of localized electrons and are correlated to the resistivity of SmB(6). The occupation of the bulky 5d(5/2)Gamma(8) orbitals may be the reason for the elongation of the lattice parameter below 150 K. The 4f(7/2)Gamma(6) orbitals are obviously occupied except at 100 K, which seems to be caused by the energy gap between 4f(5/2) and 4f(7/2) states, which begins to exist between 100 and 150 K, and may represent one of the properties of a Kondo insulator.

  5. Synthesis of biologically active 1'-(2-oxo-2H-benzopyran-6-yl)- 5'-hydroxy-2'-methylindole-3'-amido-2"-phenyl-thiazolidene-4"-ones.

    PubMed

    Mulwad, Vinata V; Parmar, Hitesh T; Mir, Abid A

    2011-01-01

    6-Aminocoumarins on refluxing with ethyl acetoacetate in 1,2-dichloroethane gave two products: 3'-(2-oxo-2H-benzopyran-6-yl-amino)-but-2'-enoic acid ethyl ester 2a-c and N-(-2-oxo-2H-benzopyran-6-yl)-3'-oxo-butyramide 3a-c. Compounds 2a-c on treatment with 1,4-benzoquinone in N2-atmosphere yielded 1'-( 2-oxo-2H-benzopyran-6-yl)-5'-hydroxy-2'-methyl-3'-carbethoxyindoles 4a-c, which on further treatment with hydrazine hydrate gave 1'-(2-oxo-2H-benzopyran-6-yl)-5'-hydroxy-2'-methylindole-3'-acid hydrazides 5a-c. These acid hydrazides were treated with benzaldehyde to give 1'-(2-oxo-2H-benzopyran-6-yl)-5'-hydroxy-2'-methylindole-3'-benzylidene hydrazides 6a-c, which on further treatment with mercaptoacetic acid in 1,4-dioxane yielded 1'-(2-oxo-2H-benzopyran-6-yl)-5'-hydroxy-2'-methylindole-3'-amido-2"-phenylthiazolidene-4"-ones 7a-c. The structures of the compounds have been established on the basis of spectral and analytical data. All compounds have been screened for their antimicrobial activity and have been found to exhibit significant antibacterial and antifungal activities.

  6. 5-(4-Chlorophenyl)-5,6-dihydro-1,3-oxazepin-7(4H)-one derivatives as lipophilic cyclic analogues of baclofen: design, synthesis, and neuropharmacological evaluation.

    PubMed

    Abdel-Hafez, Atef A; Abdel-Wahab, Basel A

    2008-09-01

    In trials to preserve the pharmacological profile and improve the bioavailability via lipophilicity increment of baclofen 1 and searching for more potent and less toxic muscle relaxants and analgesics, nine substituted cyclic analogues of 1 were designed and synthesized. The target derivatives 5-(4-chlorophenyl)-5,6-dihydro-1,3-oxazepin-7(4H)-one (11-19) were obtained through amide formation to the corresponding intermediates (2-10) followed by cyclization using acetic anhydride. The structures of the target compounds (11-19) were confirmed by IR, (1)H NMR, MS, and elemental analyses. The neuropharmacological activities of these lipophilic cyclic analogues (11-19) were assessed for their effects on motor activity, muscle relaxation, pain relief and impaired cognition, by intraperitoneal administration at a dose of 3mg/kg with reference to those of baclofen 1. Our results showed that compounds 11-14 are devoid of all of the tested pharmacological effects associated with 1. In all paradigms tested, undecyl, tridecyl, heptdec-8-enyl and benzyl substituted analogue derivatives (15, 16, 18, and 19) revealed a significant neurological activity being vividly favorable comparable with baclofen 1. 2-Benzyl-5-(4-chlorophenyl)-5,6-dihydro-1,3-oxazepin-7(4H)-one derivative 19 is the most active candidate with high significant neurological potencies, while 5-(4-chlorophenyl)-2-(dec-8-enyl)-5,6-dihydro-1,3-oxazepin-7(4H)-one derivative 17 displayed activity at relatively higher time interval. These results probe a new structurally distinct class incorporating 1,3-oxazepine nucleus as promising candidates as GABA(B) agonists for further investigations.

  7. Crystal structures of N(2),N(3),N(5),N(6)-tetra-kis-(pyridin-2-ylmeth-yl)pyrazine-2,3,5,6-tetra-carboxamide and N(2),N(3),N(5),N(6)-tetra-kis-(pyridin-4-ylmeth-yl)pyrazine-2,3,5,6-tetra-carboxamide.

    PubMed

    Cati, Dilovan S; Stoeckli-Evans, Helen

    2017-02-01

    The title compounds, C32H28N10O4· unknown solvent, (I), and C32H28N10O4, (II), are pyrazine-2,3,5,6-tetra-carboxamide derivatives. In (I), the substituents are (pyridin-2-ylmeth-yl)carboxamide, while in (II), the substituents are (pyridin-4-ylmeth-yl)carboxamide. Both compounds crystallize in the monoclinic space group P21/n, with Z' = 1 for (I), and Z' = 0.5 for (II). The whole mol-ecule of (II) is generated by inversion symmetry, the pyrazine ring being situated about a center of inversion. In (I), the four pyridine rings are inclined to the pyrazine ring by 83.9 (2), 82.16 (18), 82.73 (19) and 17.65 (19)°. This last dihedral angle involves a pyridine ring that is linked to the adjacent carboxamide O atom by an intra-molecular C-H⋯O hydrogen bond. In compound (II), the unique pyridine rings are inclined to the pyrazine ring by 33.3 (3) and 81.71 (10)°. There are two symmetrical intra-molecular C-H⋯O hydrogen bonds present in (II). In the crystal of (I), mol-ecules are linked by N-H⋯O and N-H⋯N hydrogen bonds, forming layers parallel to (10-1). The layers are linked by C-H⋯O and C-H⋯N hydrogen bonds, forming a three-dimensional framework. In the crystal of (II), mol-ecules are linked by N-H⋯N hydrogen bonds, forming chains propagating along the [010] direction. The chains are linked by a weaker N-H⋯N hydrogen bond, forming layers parallel to the (101) plane, which are in turn linked by C-H⋯O hydrogen bonds, forming a three-dimensional structure. In the crystal of compound (I), a region of disordered electron density was treated with the SQUEEZE routine in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9-18]. Their contribution was not taken into account during refinement. In compound (II), one of the pyridine rings is positionally disordered, and the refined occupancy ratio for the disordered Car-Car-Npy atoms is 0.58 (3):0.42 (3).

  8. Crystal structures of N 2,N 3,N 5,N 6-tetra­kis­(pyridin-2-ylmeth­yl)pyrazine-2,3,5,6-tetra­carboxamide and N 2,N 3,N 5,N 6-tetra­kis­(pyridin-4-ylmeth­yl)pyrazine-2,3,5,6-tetra­carboxamide

    PubMed Central

    Cati, Dilovan S.; Stoeckli-Evans, Helen

    2017-01-01

    The title compounds, C32H28N10O4· unknown solvent, (I), and C32H28N10O4, (II), are pyrazine-2,3,5,6-tetra­carboxamide derivatives. In (I), the substituents are (pyridin-2-ylmeth­yl)carboxamide, while in (II), the substituents are (pyridin-4-ylmeth­yl)carboxamide. Both compounds crystallize in the monoclinic space group P21/n, with Z′ = 1 for (I), and Z′ = 0.5 for (II). The whole mol­ecule of (II) is generated by inversion symmetry, the pyrazine ring being situated about a center of inversion. In (I), the four pyridine rings are inclined to the pyrazine ring by 83.9 (2), 82.16 (18), 82.73 (19) and 17.65 (19)°. This last dihedral angle involves a pyridine ring that is linked to the adjacent carboxamide O atom by an intra­molecular C—H⋯O hydrogen bond. In compound (II), the unique pyridine rings are inclined to the pyrazine ring by 33.3 (3) and 81.71 (10)°. There are two symmetrical intra­molecular C—H⋯O hydrogen bonds present in (II). In the crystal of (I), mol­ecules are linked by N—H⋯O and N—H⋯N hydrogen bonds, forming layers parallel to (10-1). The layers are linked by C—H⋯O and C—H⋯N hydrogen bonds, forming a three-dimensional framework. In the crystal of (II), mol­ecules are linked by N—H⋯N hydrogen bonds, forming chains propagating along the [010] direction. The chains are linked by a weaker N—H⋯N hydrogen bond, forming layers parallel to the (101) plane, which are in turn linked by C—H⋯O hydrogen bonds, forming a three-dimensional structure. In the crystal of compound (I), a region of disordered electron density was treated with the SQUEEZE routine in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9–18]. Their contribution was not taken into account during refinement. In compound (II), one of the pyridine rings is positionally disordered, and the refined occupancy ratio for the disordered Car—Car—Npy atoms is 0.58 (3):0.42 (3). PMID:28217363

  9. Theoretical investigations of a high density cage compound 10-(1-nitro-1, 2, 3, 4-tetraazol-5-yl)) methyl-2, 4, 6, 8, 12-hexanitrohexaazaisowurtzitane.

    PubMed

    Zhang, Jian-ying; Du, Hong-chen; Wang, Fang; Gong, Xue-dong; Huang, Yin-sheng

    2012-01-01

    A new polynitro cage compound with the framework of HNIW and a tetrazole unit, i.e., 10-(1-nitro-1, 2, 3, 4-tetraazol-5-yl)) methyl-2, 4, 6, 8, 12-hexanitrohexaazaisowurtzitane (NTz-HNIW) has been proposed and studied by density functional theory (DFT) and molecular mechanics methods. Properties such as IR spectrum, heat of formation, thermodynamic properties, and crystal structure were predicted. The compound belongs to the Pbca space group, with the lattice parameters a = 15.07 Å, b = 12.56 Å, c = 18.34 Å, Z = 8, and ρ = 1.990 g·cm(-3). The stability of the compound was evaluated by the bond dissociation energies and results showed that the first step of pyrolysis is the rupture of the N-NO(2) bond in the side chain. The detonation properties were estimated by the Kamlet-Jacobs equations based on the calculated crystal density and heat of formation, and the results were 9.240 km·s(-1) for detonation velocity and 40.136 GPa for detonation pressure. The designed compound has high thermal stability and good detonation properties and is probably a promising high energy density compound (HEDC).

  10. Unexpected antipsychotic-like activity with the muscarinic receptor ligand (5R,6R)6-(3-propylthio-1,2,5-thiadiazol-4-yl)-1-azabicyclo[3.2.1]octane .

    PubMed

    Bymaster, F P; Shannon, H E; Rasmussen, K; Delapp, N W; Mitch, C H; Ward, J S; Calligaro, D O; Ludvigsen, T S; Sheardown, M J; Olesen, P H; Swedberg, M D; Sauerberg, P; Fink-Jensen, A

    1998-09-04

    (5R,6R)6-(3-propylthio-1,2,5-thiadiazol-4-yl)-1-azabicyclo[3 .2.1]octane (PTAC) is a potent muscarinic receptor ligand with high affinity for central muscarinic receptors and no or substantially less affinity for a large number of other receptors or binding sites including dopamine receptors. The ligand exhibits partial agonist effects at muscarinic M2 and M4 receptors and antagonist effects at muscarinic M1, M3 and M5 receptors. PTAC inhibited conditioned avoidance responding, dopamine receptor agonist-induced behavior and D-amphetamine-induced FOS protein M5 expression in the nucleus accumbens without inducing catalepsy, tremor or salivation at pharmacologically relevant doses. The effect of PTAC on conditioned avoidance responding and dopamine receptor agonist-induced behavior was antagonized by the acetylcholine receptor antagonist scopolamine. The compound selectively inhibited dopamine cell firing (acute administration) as well as the number of spontaneously active dopamine cells (chronic administration) in the limbic ventral tegmental area (A10) relative to the non-limbic substantia nigra, pars compacta (A9). The results demonstrate that PTAC exhibits functional dopamine receptor antagonism despite its lack of affinity for the dopamine receptors and indicate that muscarinic receptor partial agonists may be an important new approach in the medical treatment of schizophrenia.

  11. Crystallization and preliminary X-ray diffraction analysis of inositol 1,3,4,5,6-pentakisphosphate kinase from Arabidopsis thaliana

    PubMed Central

    Baños-Sanz, Jose Ignacio; Villate, Maider; Sanz-Aparicio, Julia; Brearley, Charles Alistair; González, Beatriz

    2010-01-01

    Inositol 1,3,4,5,6-pentakisphosphate kinase (IP5 2-K) is an enzyme involved in inositol metabolism that synthesizes IP6 (inositol 1,2,3,4,5,6-hexakisphosphate) from inositol 1,3,4,5,6-pentakisphosphate (IP5) and ATP. IP6 is the major phosphorus reserve in plants, while in mammals it is involved in multiple cellular events such as DNA editing and chromatin remodelling. In addition, IP6 is the precursor of other highly phosphorylated inositols which also play highly relevant roles. IP5 2-K is the only enzyme that phosphorylates the 2-OH axial position of the inositide and understanding its molecular mechanism of substrate specificity is of great interest in cell biology. IP5 2-K from Arabidopsis thaliana has been expressed in Escherichia coli as two different fusion proteins and purified. Both protein preparations yielded crystals of different quality, always in the presence of IP6. The best crystals obtained for X-ray crystallographic analysis belonged to space group P212121, with unit-cell parameters a = 58.124, b = 113.591, c = 142.478 Å. Several diffraction data sets were collected for the native enzyme and two heavy-atom derivatives using a synchrotron source. PMID:20057083

  12. A novel technique for measurement of thermal rate constants and temperature dependences of dissociative recombination: CO2+, CF3+, N2O+, C7H8+, C7H7+, C6H6+, C6H5+, C5H6+, C4H4+, and C3H3+

    NASA Astrophysics Data System (ADS)

    Fournier, Joseph A.; Shuman, Nicholas S.; Melko, Joshua J.; Ard, Shaun G.; Viggiano, Albert A.

    2013-04-01

    A novel technique using a flowing afterglow-Langmuir probe apparatus for measurement of temperature dependences of rate constants for dissociative recombination (DR) is presented. Low (˜1011 cm-3) concentrations of a neutral precursor are added to a noble gas/electron afterglow plasma thermalized at 300-500 K. Charge exchange yields one or many cation species, each of which may undergo DR. Relative ion concentrations are monitored at a fixed reaction time while the initial plasma density is varied between 109 and 1010 cm-3. Modeling of the decrease in concentration of each cation relative to the non-recombining noble gas cation yields the rate constant for DR. The technique is applied to several species (O2+, CO2+, CF3+, N2O+) with previously determined 300 K values, showing excellent agreement. The measurements of those species are extended to 500 K, with good agreement to literature values where they exist. Measurements are also made for a range of CnHm+ (C7H7+, C7H8+, C5H6+, C4H4+, C6H5+, C3H3+, and C6H6+) derived from benzene and toluene neutral precursors. CnHm+ DR rate constants vary from 8-12 × 10-7 cm3 s-1 at 300 K with temperature dependences of approximately T-0.7. Where prior measurements exist these results are in agreement, with the exception of C3H3+ where the present results disagree with a previously reported flat temperature dependence.

  13. A novel technique for measurement of thermal rate constants and temperature dependences of dissociative recombination: CO2(+), CF3(+), N2O(+), C7H8(+), C7H7(+), C6H6(+), C6H5(+), C5H6(+), C4H4(+), and C3H3(+).

    PubMed

    Fournier, Joseph A; Shuman, Nicholas S; Melko, Joshua J; Ard, Shaun G; Viggiano, Albert A

    2013-04-21

    A novel technique using a flowing afterglow-Langmuir probe apparatus for measurement of temperature dependences of rate constants for dissociative recombination (DR) is presented. Low (~10(11) cm(-3)) concentrations of a neutral precursor are added to a noble gas∕electron afterglow plasma thermalized at 300-500 K. Charge exchange yields one or many cation species, each of which may undergo DR. Relative ion concentrations are monitored at a fixed reaction time while the initial plasma density is varied between 10(9) and 10(10) cm(-3). Modeling of the decrease in concentration of each cation relative to the non-recombining noble gas cation yields the rate constant for DR. The technique is applied to several species (O2(+), CO2(+), CF3(+), N2O(+)) with previously determined 300 K values, showing excellent agreement. The measurements of those species are extended to 500 K, with good agreement to literature values where they exist. Measurements are also made for a range of CnHm(+) (C7H7(+), C7H8(+), C5H6(+), C4H4(+), C6H5(+), C3H3(+), and C6H6(+)) derived from benzene and toluene neutral precursors. CnHm(+) DR rate constants vary from 8-12 × 10(-7) cm(3) s(-1) at 300 K with temperature dependences of approximately T(-0.7). Where prior measurements exist these results are in agreement, with the exception of C3H3(+) where the present results disagree with a previously reported flat temperature dependence.

  14. Adsorption-desorption of 2,4,6-trinitrotoluene and hexahydro-1,3,5-trinitro-1,3,5-triazine in soils

    SciTech Connect

    Xue, S.K.; Selim, H.M.; Iskandar, I.K.

    1995-11-01

    This study studied the adsorption-desorption behavior of TNT (2, 4, 6-trinitrotoluene) and RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) in a bentonite/sand reference material (Swy-1 montmorillonite clay mixed with acid-washed sand) and two selected soils (Norwood and Kolin). Release of TNT,RDX, and other compounds from a contaminated soil obtained from the Louisiana Army Ammunition Plant (AAP) site was also investigated. The kinetics of TNT and RDX retention were measured using batch methods for a range of input concentrations. For RDX, the adsorption isotherms were distinctly linear. The TNT adsorption isotherm for bentonite/sand mixture appeared linear and was described equally well using linear, Freundlich, Langmuir, and a modified Langmuir model. For the Norwood and Kolin soils, TNT adsorption isotherms exhibited distinct nonlinearity and the Freundlich model provided the best fit. As indicated by the K{sub d} values, TNT exhibited stronger retention or affinity to all soils and the bentonite/sand mixture than for RDX. The RDX retention data indicated little time-dependent behavior. The TNT retention data indicated a continued decrease in TNT concentration with time in the Norwood and Kolin soils. This was possibly caused by the formation and subsequent adsorption of transformation products because transformation products, such as amino nitro toluene compounds, were identified during batch experiments. For the bentonite/sand mixture, TNT retention was rapid initially and reached apparent equilibrium within 1 day. Unlike Kolin and Norwood soils, there was no hysteretic behavior of TNT adsorption-desorption by the bentonite/sand mixture and a mass balance suggested fully reversible retention mechanisms. 15 refs., 13 figs., 2 tabs.

  15. Regioselective Inverse Electron Demand Diels-Alder Reactions of N-Acyl 6-Amino-3-(methylthio)-1,2,4,5-tetrazines.

    PubMed

    Boger, Dale L.; Schaum, Robert P.; Garbaccio, Robert M.

    1998-09-04

    The regioselective inverse electron demand Diels-Alder reactions of 6-[(tert-butyloxycarbonyl)amino]-3-(methylthio)-1,2,4,5-tetrazine (2), 6-(acetylamino)-3-(methylthio)-1,2,4,5-tetrazine (3), and 6-(benzyloxycarbonyl)amino-3-(methylthio)-1,2,4,5-tetrazine (4) are disclosed. All three underwent regioselective [4 + 2] cycloaddition with electron-rich dienophiles to form the corresponding functionalized 1,2-diazines in excellent yields. An order of reactivity with electron-rich dienophiles was observed with both 2 and 3 being more reactive than 3,6-bis(methylthio)-1,2,4,5-tetrazine (1, i.e. 3 > 2 > 1), and both 3 and 4 were shown to be more robust than 2 at the higher temperatures necessary for [4 + 2] cycloaddition with less reactive dienophiles. The cycloaddition regioselectivity is consistent with the polarization of the diene and the ability of the methylthio group to stabilize a partial negative charge at C-3, and the N-acylamino group to stabilize a partial positive charge at C-6. While intermolecular reactions of unactivated alkynes either did not proceed or required high temperatures and long reaction times, intramolecular Diels-Alder reactions utilizing tethered unactivated acetylenes led to five- and six-membered bicyclic 1,2-diazines under mild conditions.

  16. CO Substitution in HOs3(CO)10(l-SC6H4Me-4) by the Diphosphine 4,5-Bis(diphenylphosphino)-4-cyclopentadiene-1,3-dione (bpcd): Structural and DFT Evaluation of the Isomeric Clusters HOs3(CO)8(bpcd)(mu-SC6H4Me-4)

    SciTech Connect

    Yang, Li; Nesterov, Vladimir; Wang, Xiaoping; Richmond, Michael G.

    2012-01-01

    The reaction of the cluster HOs{sub 3}(CO){sub 10}({mu}-SC{sub 6}H{sub 4}Me-4) (1) with the diphosphine 4,5-bis(diphenylphosphino)-4-cyclopentadiene-1,3-dione (bpcd) has been investigated. 1 reacts with bpcd at room temperature in the presence of Me{sub 3}NO to give the isomeric clusters 1,2-HOs{sub 3}(CO)8(bpcd)({mu}-SC{sub 6}H{sub 4}Me-4) (2a) and 1,1-HOs{sub 3}(CO)8(bpcd)({mu}-SC{sub 6}H{sub 4}Me-4) (2b). Clusters 2a and 2b have been isolated, and the molecular structure of each compound has been established by X-ray crystallography. The X-ray structure of 2a confirms the coordination of one of the non-hydride-bridged Os-Os vectors by the bpcd ligand, while the structure of 2b exhibits a chelating bpcd ligand that is bound to one of the osmium centers ligated by the thiolate and hydrido ligands. 2a and 2b are stable in refluxing toluene and show no evidence for bridge-to-chelate isomerization of the ancillary bpcd ligand. DFT calculations on 2a and 2b indicate that the former cluster is the thermodynamically more stable isomer. Near-UV irradiation of 2b leads to CO loss and ortho metalation of the thiolate moiety, yielding the dihydride cluster H{sub 2}Os{sub 3}(CO)7(bpcd)({mu},{sigma}-SC{sub 6}H{sub 3}Me-4) (3). The conversion of 2b to 3 and free CO is computed to be endothermic by 14.1 kcal/mol and the reaction is driven by the entropic release of CO. The photochemically promoted ortho-metalation reaction is isomer dependent since cluster 2a is inert under identical conditions.

  17. The concerted contribution of the S4-S5 linker and the S6 segment to the modulation of a Kv channel by 1-alkanols.

    PubMed

    Bhattacharji, Aditya; Kaplan, Benjamin; Harris, Thanawath; Qu, Xiaoguang; Germann, Markus W; Covarrubias, Manuel

    2006-11-01

    Gating of voltage-gated K(+) channels (K(v) channels) depends on the electromechanical coupling between the voltage sensor and activation gate. The main activation gate of K(v) channels involves the COOH-terminal section of the S6 segment (S6-b) and the S4-S5 linker at the intracellular mouth of the pore. In this study, we have expanded our earlier work to probe the concerted contribution of these regions to the putative amphipathic 1-alkanol site in the Shaw2 K(+) channel. In the S4-S5 linker, we found a direct energetic correlation between alpha-helical propensity and the inhibition of the Shaw2 channel by 1-butanol. Spectroscopic structural analyses of the S4-S5 linker supported this correlation. Furthermore, the analysis of chimeric Shaw2 and K(v)3.4 channels that exchanged their corresponding S4-S5 linkers showed that the potentiation induced by 1-butanol depends on the combination of a single mutation in the S6 PVPV motif (PVAV) and the presence of the Shaw2 S4-S5 linker. Then, using tandem-heterodimer subunits, we determined that this potentiation also depends on the number of S4-S5 linkers and PVAV mutations in the K(v) channel tetramer. Consistent with the critical contribution of the Shaw2 S4-S5 linker, the equivalent PVAV mutation in certain mammalian K(v) channels with divergent S4-S5 linkers conferred weak potentiation by 1-butanol. Overall, these results suggest that 1-alkanol action in Shaw2 channels depends on interactions involving the S4-S5 linker and the S6-b segment. Therefore, we propose that amphiphilic general anesthetic agents such as 1-alkanols may modulate gating of the Shaw2 K(+) channel by an interaction with its activation gate.

  18. Systematic and quantitative assessment of the effect of chronic kidney disease on CYP2D6 and CYP3A4/5

    PubMed Central

    Yoshida, K; Sun, B; Zhang, L; Zhao, P; Abernethy, DR; Nolin, TD; Rostami‐Hodjegan, A; Zineh, I

    2016-01-01

    Recent reviews suggest that chronic kidney disease (CKD) can affect the pharmacokinetics of nonrenally eliminated drugs, but the impact of CKD on individual elimination pathways has not been systematically evaluated. In this study we developed a comprehensive dataset of the effect of CKD on the pharmacokinetics of CYP2D6‐ and CYP3A4/5‐metabolized drugs. Drugs for evaluation were selected based on clinical drug–drug interaction (CYP3A4/5 and CYP2D6) and pharmacogenetic (CYP2D6) studies. Information from dedicated CKD studies was available for 13 and 18 of the CYP2D6 and CYP3A4/5 model drugs, respectively. Analysis of these data suggested that CYP2D6‐mediated clearance is generally decreased in parallel with the severity of CKD. There was no apparent relationship between the severity of CKD and CYP3A4/5‐mediated clearance. The observed elimination‐route dependency in CKD effects between CYP2D6 and CYP3A4/5 may inform the need to conduct clinical CKD studies with nonrenally eliminated drugs for optimal use of drugs in patients with CKD. PMID:26800425

  19. 1-(2,3,4,5,6-Penta-methyl-benz-yl)-2-(pyridin-2-yl)-1H-benzimidazole.

    PubMed

    Anĝay, Fırat; Celik, Omer; Barlık, Orhan; Ulusoy, Mahmut

    2014-05-01

    In the title compound, C24H25N3, the benzimidazole ring system is essentially planar, with an r.m.s. deviation of 0.017 Å, and forms dihedral angles of 7.81 (5) and 87.61 (4)° with the pyridine and benzene rings, respectively. An intra-molecular C-H⋯N hydrogen bond is observed. In the crystal, mol-ecules are stacked along the a axis by weak C-H⋯π inter-actions.

  20. Structural and computational characterization of 4‧,4‧,6‧,6‧-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro-1,3,2-benzoxaza phosphinine-2,2‧- [1,3,5,2,4,6] triazatriphosphinine

    NASA Astrophysics Data System (ADS)

    Işıklan, Muhammet; Yıldırım, Erdem Kamil; Atiş, Murat; Sonkaya, Ömer; Çoşut, Bünyemin

    2016-08-01

    In this study a new monospirocyclic phosphazene derivative, 4‧,4‧,6‧,6‧-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro [1,3,2-benzoxazaphosphinine-2,2‧- [1,3,5,2,4,6] triazatriphosphinine] (SP1) was synthesized from the reaction of hexachlorocyclotriphosphazene (N3P3Cl6) with N/O donor-type, 2-{[(2-Metoxyethyl) amino]methyl}phenol. The structural investigations of the compound were verified by elemental analyses, MS, FTIR, 1H, 13C, 31P NMR spectroscopy and the single crystal X-ray diffraction analysis. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method (DFT) using 6-311++G (d, p) basis set. The complete assignments of all vibrational modes were performed on the basis of the total energy distributions (TED). Isotropic chemical shifts (31P, 1H and 13C NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. Theoretical calculations of bond parameters, harmonic vibration frequencies and nuclear magnetic resonance are in good agreement with experimental results. The electrophilic and nucleophilic attack centers in SP1 were predicted with the local softness values (sk+, and sk-) of individual atoms and it is confirmed that P atoms of the PCl2 groups are nucleophilic attack centers.

  1. Anchorage mediated by integrin alpha6beta4 to laminin 5 (epiligrin) regulates tyrosine phosphorylation of a membrane-associated 80-kD protein

    PubMed Central

    1996-01-01

    Detachment of basal keratinocytes from basement membrane signals a differentiation cascade. Two integrin receptors alpha6beta4 and alpha3beta1 mediate adhesion to laminin 5 (epiligrin), a major extracellular matrix protein in the basement membrane of epidermis. By establishing a low temperature adhesion system at 4 degrees C, we were able to examine the exclusive role of alpha6beta4 in adhesion of human foreskin keratinocyte (HFK) and the colon carcinoma cell LS123. We identified a novel 80-kD membrane-associated protein (p80) that is tyrosine phosphorylated in response to dissociation of alpha6beta4 from laminin 5. The specificity of p80 phosphorylation for laminin 5 and alpha6beta4 was illustrated by the lack of regulation of p80 phosphorylation on collagen, fibronectin, or poly-L-lysine surfaces. We showed that blocking of alpha3beta1 function using inhibitory mAbs, low temperature, or cytochalasin D diminished tyrosine phosphorylation of focal adhesion kinase but not p80 phosphorylation. Therefore, under our assay conditions, p80 phosphorylation is regulated by alpha6beta4, while motility via alpha3beta1 causes phosphorylation of focal adhesion kinase. Consistent with a linkage between p80 dephosphorylation and alpha6beta4 anchorage to laminin 5, we found that phosphatase inhibitor sodium vanadate, which blocked the p80 dephosphorylation, prevented the alpha6beta4-dependent cell anchorage to laminin 5 at 4degreesC. In contrast, adhesion at 37 degrees C via alpha3beta1 was unaffected. Furthermore, by in vitro kinase assay, we identified a kinase activity for p80 phosphorylation in suspended HFKs but not in attached cells. The kinase activity, alpha6beta4, and its associated adhesion structure stable anchoring contacts were all cofractionated in the Triton- insoluble cell fraction that lacks alpha3beta1. Thus, regulation of p80 phosphorylation, through the activities of p80 kinase and phosphatase, correlates with alpha6beta4-SAC anchorage to laminin 5 at 4

  2. 2,6-Bis[(S)-1-phenyl­eth­yl]-1H,5H-pyrrolo­[3,4-f]isoindole-1,3,5,7(2H,6H)-tetrone

    PubMed Central

    Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; Alanazi, Amer M.; Ng, Seik Weng; Tiekink, Edward R. T.

    2012-01-01

    In the title compound, C26H20N2O4, the central isoindole core is almost planar (r.m.s. deviation = 0.043 Å). The phenyl rings lie to either side of the plane [dihedral angles = 88.64 (5) and 67.74 (6)°] and the dihedral angle between the phenyl rings is 63.39 (7)°. In the crystal, mol­ecules are linked by C—H⋯O inter­actions; notably, one carbonyl O atom accepts three such bonds. PMID:22412753

  3. Methyl 4-{[6-(4-bromo­phen­yl)-3-oxo-2,3,4,5-tetra­hydro­pyridazin-4-yl]methyl}benzoate

    PubMed Central

    Bortoluzzi, Adailton J.; Souza, Luciana B. P.; Joussef, Antônio C.; Meyer, Emerson

    2011-01-01

    The structure of the title compound, C19H17BrN2O3, consists of two cyclic groups, viz. 4-(meth­oxy­carbon­yl)phenyl and 6-(4-bromo­phen­yl)-3-oxo-2,3,4,5-dihydro­pyridazin-4-yl, which are linked by a methyl­ene spacer. The pyridazine ring is twisted and the dihedral angle between its mean plane and that of the bromo­phenyl mean plane is 17.2 (2)°. The 4-(meth­oxy­carbon­yl)phenyl group shows a quasi-planar conformation, where the dihedral angle between the mean planes of the phenyl ring and carboxyl­ate ester group is 7.9 (4)°. Centrosymmetric inter­molecular N—H⋯O hydrogen bonds form dimers. These are linked by C—Br⋯O=C inter­actions [Br⋯O = 3.10 (1) Å] to form a one-dimensional polymeric structure running along the [10] direction. PMID:21754527

  4. 4-[(E)-2,6-Dichloro-benzyl-ideneamino]-3-{1-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1H-1,2,4-triazole-5(4H)-thione.

    PubMed

    Fun, Hoong-Kun; Chantrapromma, Suchada; Sujith, K V; Patil, P S; Kalluraya, B; Muralidharan, A; Dharmaprakash, S M

    2008-07-16

    In the title Schiff base compound, C(21)H(22)Cl(2)N(4)S, the triazole ring makes dihedral angles of 2.15 (11) and 87.48 (11)° with the 2,6-dichloro-phenyl and methyl-propyl-phenyl rings, respectively. Weak intra-molecular C-H⋯S and C-H⋯Cl inter-actions generate S(6) and S(5) ring motifs, respectively. In the crystal structure, centrosymmetrically related mol-ecules are linked into dimers by N-H⋯S hydrogen bonds. These dimers are arranged into sheets parallel to the ab plane and are stacked along the c axis. C-H⋯π inter-actions involving the methyl-propyl-phenyl ring and π-π inter-actions involving the dichloro-phenyl ring [centroid-centroid distance = 3.5865 (3) Å] are also observed.

  5. Predictors of urinary levels of 2,4-dichlorophenoxyacetic acid, 3,5,6-trichloro-2-pyridinol, 3-phenoxybenzoic acid, and pentachlorophenol in 121 adults in Ohio

    EPA Science Inventory

    Limited data exist on the driving factors that influence the non-occupational exposures of adults to pesticides using urinary biomonitoring. In this work, the objectives were to quantify the urinary levels of 2,4-dichlorophenoxyacetic acid (2,4-D), 3,5,6-trichloro-2-pyridinol (TC...

  6. Ethyl methyl 1,4-dihydro-4-(3-nitrophenyl)-2, 6-bis(1-piperidylmethyl)pyridine-3,5-dicarboxylate.

    PubMed

    Duque, J; Novoa De Armas, H; Pomés Hernández, R; Suárez Navarro, M; Ochoa Rodríguez, E; Salfrán, E; Verdecia Reyes, Y; Blaton, N M; Peeters, O M; De Ranter, C J

    2000-11-01

    In the title compound, C(28)H(38)N(4)O(6), the 4-aryl substituent occupies a pseudo-axial position approximately orthogonal to the plane of the dihydropyridine ring [88.1 (3) degrees ]. The dihydropyridine ring adopts a flattened boat conformation. The H atom on the pyridine N atom is involved in a bifurcated intramolecular hydrogen bond, the acceptors being the N atoms of the two piperidylmethyl groups [N.N 2.629 (4) and 2.695 (4) A].

  7. Synthesis of diethyl 4-substituted-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylates as a new series of inhibitors against yeast α-glucosidase.

    PubMed

    Niaz, Huma; Kashtoh, Hamdy; Khan, Jalaluddin A J; Khan, Ajmal; Wahab, Atia-tul-; Alam, Muhammad Tanveer; Khan, Khalid Mohammed; Perveen, Shahnaz; Choudhary, M Iqbal

    2015-05-05

    1,4-Dihydropyridine-3,5-dicarboxylate derivatives (1-25) were synthesized in high yields via Hantzsch reaction and evaluated for their α-glucosidase inhibitory activity. Compounds 1, 2, 6-8, 11, 13-15, and 23-25 showed a potent inhibitory activity against yeast α-glucosidase with IC50 values in the range of 35.0-273.7 μM, when compared with the standard drug acarbose (IC50 = 937 ± 1.60 μM). Their structures were characterized by different spectroscopic techniques. The kinetics, selectivity, and toxicity studies on these compounds were also carried out. The kinetic studies on most active compounds 14 and 25 determined their modes of inhibition and dissociation constants Ki. Compound 14 was found to be a non-competitive inhibitor with Ki = 25.0 ± 0.06, while compound 25 was identified as a competitive inhibitor with Ki = 66.0 ± 0.07 μM.

  8. Conformational changes in inositol 1,3,4,5,6-pentakisphosphate 2-kinase upon substrate binding: role of N-terminal lobe and enantiomeric substrate preference.

    PubMed

    Baños-Sanz, José Ignacio; Sanz-Aparicio, Julia; Whitfield, Hayley; Hamilton, Chris; Brearley, Charles A; González, Beatriz

    2012-08-24

    Inositol 1,3,4,5,6-pentakisphosphate 2-kinase (IP(5) 2-K) catalyzes the synthesis of inositol 1,2,3,4,5,6-hexakisphosphate from ATP and IP(5). Inositol 1,2,3,4,5,6-hexakisphosphate is implicated in crucial processes such as mRNA export, DNA editing, and phosphorus storage in plants. We previously solved the first structure of an IP(5) 2-K, which shed light on aspects of substrate recognition. However, failure of IP(5) 2-K to crystallize in the absence of inositide prompted us to study putative conformational changes upon substrate binding. We have made mutations to residues on a region of the protein that produces a clasp over the active site. A W129A mutant allowed us to capture IP(5) 2-K in its different conformations by crystallography. Thus, the IP(5) 2-K apo-form structure displays an open conformation, whereas the nucleotide-bound form shows a half-closed conformation, in contrast to the inositide-bound form obtained previously in a closed conformation. Both nucleotide and inositide binding produce large conformational changes that can be understood as two rigid domain movements, although local changes were also observed. Changes in intrinsic fluorescence upon nucleotide and inositide binding are in agreement with the crystallographic findings. Our work suggests that the clasp might be involved in enzyme kinetics, with the N-terminal lobe being essential for inositide binding and subsequent conformational changes. We also show how IP(5) 2-K discriminates between inositol 1,3,4,5-tetrakisphosphate and 3,4,5,6-tetrakisphosphate enantiomers and that substrate preference can be manipulated by Arg(130) mutation. Altogether, these results provide a framework for rational design of specific inhibitors with potential applications as biological tools for in vivo studies, which could assist in the identification of novel roles for IP(5) 2-K in mammals.

  9. Synthesis and evaluation of the biological activities of some 3-{[5-(6-methyl-4-aryl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]-imino}-1,3-dihydro-2H-indol-2-one derivatives.

    PubMed

    George, Sonia; Parameswaran, Manoj Kumar; Chakraborty, Acharjee Raja; Ravi, Thengungal Kochupappy

    2008-03-01

    Reaction of ethyl-6-methyl-2-oxo-4-aryl-1,2,3,4-tetrahydropyrimidin-5-carboxylates (1a-i) with hydrazine hydrate yielded 6-methyl-2-oxo-4-aryl-1,2,3,4-tetrahydropyrimidin-5-carbohydrazides (2a-i). These products, on reaction with cyanogen bromide, gave 5-(5-amino-1,3,4-oxadiazol-2-yl)-6-methyl-4-aryl-3,4-dihydropyrimidin-2 (1H)-ones (3a-i). The resultant aminooxadiazolylpyrimidinones were condensed with isatin to obtain various 3-{[5-(6-methyl-4-aryl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]-imino}-1,3-dihydro-2H-indol-2-ones (4a-i). These products were characterized by IR, 1H NMR, mass spectra and elemental analysis. Products (4a-i) revealed promising antibacterial, antifungal and antioxidant activity.

  10. Hydrogen-bond-directed assemblies of [La(18-crown-6)(H2O)4](BiCl6)·3H2O and [Nd(18-crown-6)(H2O)4](BiCl6)·3.5H2O regulated by different symmetries

    NASA Astrophysics Data System (ADS)

    Zhang, Shi-Yong; Li, Jian; Zeng, Ying; Wen, He-Rui; Du, Zi-Yi

    2016-12-01

    The reactions of La2O3 or Nd2O3 with BiCl3 and 18-crown-6 in the presence of excessive hydrochloric acid afforded two ion-pair compounds, namely [La(18-crown-6)(H2O)4](BiCl6)·3H2O (1) and [Nd(18-crown-6)(H2O)4](BiCl6)·3.5H2O (2). Although these two compounds contain similar building blocks, they exhibit two distinct hydrogen-bonded networks, which are mainly induced by the slightly different geometries of their large-sized cationic [Ln(18-crown-6)(H2O)4]3+ components.

  11. Construction of a novel copper(I) chain polymer of hexanuclear Cu6(2-SC5H4NH)6I6 cores with a new (mu 3-S) mode of bonding of pyridine-2-thione and of an unusual triangular Cu3I3(dppe)3(2-SC5H4NH) cluster.

    PubMed

    Lobana, Tarlok S; Sharma, Ritu; Bermejo, Elena; Castineiras, Alfonso

    2003-12-01

    The reactions of copper(I) iodide with pyridine-2-thione (2-SC(5)H(4)NH) in the presence of a series of diphosphane ligands, Ph(2)P[bond]X[bond]Ph(2)P [X = [bond](CH(2))(m)[bond], m = 1(dppm), 2 (dppe), 3 (dppp), 4 (dppb); [bond]CH[double bond]CH[bond] (dppen)], yielded an iodo-bridged hexanuclear Cu(I) linear polymer, [Cu(6)(mu(3)-SC(5)H(4)NH)(4)(mu(2)-SC(5)H(4)NH)(2)(I(4))(mu-I)(2)-](n).2nCH(3)CN (1). A similar reaction with 1,2-bis(diphenylphosphino)ethane (dppe) and 2-SC(5)H(4)NH yielded a triangular cluster, Cu(3)I(3)(dppe)(3)(2-SC(5)H(4)NH), 2. In the chain polymer 1, three Cu(I) iodide and three 2-SC(5)H(4)NH ligands combined via bridging S donor atoms to form a boat-shaped trinuclear Cu(3)S(3)I(3) core, and two such cores combined in an inverse manner via four S-donor atoms (mu(3)-S) to form a centrosymmetric hexanuclear repeat unit, Cu(6)S(6)I(4)(mu-I)(2-), which finally formed the iodo-bridged infinite linear chain polymer 1. Linear chains are separated by the nonbonded acetonitrile molecules. Polymer 1 is the first such example of a linear chain formed by the hexanuclear Cu(6)S(6)I(6) core in copper chemistry as well as in metal-heterocyclic thioamide chemistry. In addition, it has the first mu(3)-S mode of neutral pyridine-2-thione ever reported. In the moiety Cu(3)I(3)(dppe)(3) of 2, two copper(I) centers are bridged by the iodide ligands forming a Cu(mu-I)(2)Cu core, while a third copper(I) center is terminally bonded to another iodide ligand. Polymer 2 is also rare, and the first triangular cluster of Cu(I) with an heterocyclic thioamide.

  12. Photoabsorption of the ground state of Ne and of Ne-like Na+, Mg2+, Al3+, Si4+, P5+, S6+, and Cl7+ ions

    NASA Astrophysics Data System (ADS)

    Sakho, I.

    2016-03-01

    Photoabsorption of the 1s2 2s2 2p6 (1S0) ground state of Ne-like ions is presented in this paper. Resonance energies and width of the 2 s 2p6 n p1P1 series of Ne and Ne-like Na+, Mg2+, Al3+, Si4+, P5+, S6+, and Cl7+ ions are reported. Wavelengths of the 2s2 2p6 (1S0) → 2s2 2p5(2P 3 / 2 , 1 / 2) n d transitions in neon-like Na+ ion and of the 2s2 2p6(1S0) → 2 s 2p6 n p1P1 transitions in Ne and in Ne-like Na+, Mg2+, Al3+, Si4+, P5+, S6+, and Cl7+ ions are tabulated. Analysis of the resonances investigated is done in the framework of the LS, jj and JK coupling schemes. All the calculations are made using the Screening constant by unit nuclear charge (SCUNC) formalism. Very good agreement is found between the SCUNC results and various experimental and theoretical literature values and new data for the Ne-like Si4+, P5+, S6+, and Cl7+ ions are listed.

  13. Plant small nuclear RNAs. II. U6 RNA and a 4.5SI-like RNA are present in plant nuclei.

    PubMed Central

    Kiss, T; Antal, M; Solymosy, F

    1987-01-01

    Two small nuclear RNA species (U6 RNA and a 4.5SI-like RNA) not described so far for plants were detected in broad bean (Vicia faba L.) nuclei. U6 RNA is 98 nucleotides long, contains psi and methylated nucleotides and shows a surprisingly high degree of sequence homology (80%) with its rat counterpart, particularly in the middle part (a 57 nucleotide-long stretch) of the molecule, where it amounts to 98%. The 4.5SI-like RNA, similar in its structure to 4.5SI RNA detected so far only in rodent nuclei, is 94 nucleotides long, contains psi and an unidentified nucleotide and exhibits 52% overall sequence homology with rat 4.5SI RNA. A block of 20 consecutive nucleotides at the 5' end of the molecule is conserved between broad bean 4.5SI-like RNA and rat 4.5SI RNA. The presence of the two RNA polymerase III internal promoter consensus sequences in 4.5SI-like RNA suggests that it is an RNA polymerase III transcript. Images PMID:2434924

  14. Induction of thyroid tumors in (C57BL/6N x C3H/N)F1 mice by oral administration of 9-3',4',5',6'-tetrachloro-o-carboxy phenyl-6-hydroxy-2,4,5,7-tetraiodo-3-isoxanthone sodium (Food Red 105, rose bengal B)

    SciTech Connect

    Ito, A.; Watanabe, H.; Naito, M.; Aoyama, H.; Nakagawa, Y.; Fujimoto, N.

    1986-07-01

    The tumorigenicity of 9-3',4',5',6'-tetrachloro-o-carboxy phenyl-6-hydroxy-2,4,5,7-tetraiodo-3-isoxanthone sodium (CAS: 632-68-8) (also called Food Red 105 (FR 105) or Rose Bengal B), which is widely used for food or cosmetic coloring in Japan, was examined in (C57BL/6N X C3H/N)F1 mice. Animals were divided into 6 groups with 50 mice in each group, and they were given solutions of 0, 0.125, and 0.5% FR 105 in the drinking water starting at 6 weeks of age and ending at 101 weeks. The mean relative thyroid weights in both sexes of mice given 0.125 and 0.5% FR 105 were significantly increased compared to those of controls. Enlarged thyroid glands were composed exclusively of colloid goiters characterized by distended follicles lined with flattened follicular cells. The male mice given 0.5% FR 105 had follicular adenomas in the thyroid gland at an incidence of 22.9%, which was significantly higher than the incidence in controls (P less than .005). Radioactive 131I uptake in colloid goiters was markedly decreased compared to that in intact thyroid glands. The results indicate that FR 105 can induce colloid goiters and thyroid adenomas in a dose-dependent manner.

  15. Roles of phosphate recognition in inositol 1,3,4,5,6-pentakisphosphate 2-kinase (IPK1) substrate binding and activation.

    PubMed

    Gosein, Varin; Miller, Gregory J

    2013-09-13

    Inositol phosphate kinases (IPKs) sequentially phosphorylate inositol phosphates (IPs) to yield a group of small signaling molecules involved in diverse cellular processes. IPK1 (inositol 1,3,4,5,6-pentakisphosphate 2-kinase) phosphorylates inositol 1,3,4,5,6-pentakisphosphate to inositol 1,2,3,4,5,6-hexakisphosphate; however, the mechanism of IP recognition employed by IPK1 is currently unresolved. We demonstrated previously that IPK1 possesses an unstable N-terminal lobe in the absence of IP, which led us to propose that the phosphate profile of the IP was linked to stabilization of IPK1. Here, we describe a systematic study to determine the roles of the 1-, 3-, 5-, and 6-phosphate groups of inositol 1,3,4,5,6-pentakisphosphate in IP binding and IPK1 activation. The 5- and 6-phosphate groups were the most important for IP binding to IPK1, and the 1- and 3-phosphate groups were more important for IPK1 activation than the others. Moreover, we demonstrate that there are three critical residues (Arg-130, Lys-170, and Lys-411) necessary for IPK1 activity. Arg-130 is the only substrate-binding N-terminal lobe residue that can render IPK1 inactive; its 1-phosphate is critical for full IPK1 activity and for stabilization of the active conformation of IPK1. Taken together, our results support the model for recognition of the IP substrate by IPK1 in which (i) the 4-, 5-, and 6-phosphates are initially recognized by the C-terminal lobe, and subsequently, (ii) the interaction between the 1-phosphate and Arg-130 stabilizes the N-terminal lobe and activates IPK1. This model of IP recognition, believed to be unique among IPKs, could be exploited for selective inhibition of IPK1 in future studies that investigate the role of higher IPs.

  16. Crystal and molecular structure and ESR spectra of the 1:1 salt 5-(1-butyl)phenazinium (NBP)-2,2'-(2,3,5,6-tetrafluoro-2,5- cyclohexadiene-1,4-diylidene)-bispropanedinitrile (TCNQF4)

    NASA Astrophysics Data System (ADS)

    Metzger, Robert M.; Heimer, Norman E.; Gundel, Dieter; Sixl, Hans; Harms, Ralf H.; Keller, Heimo J.; Nöthe, Dietrich; Wehe, Dieter

    1982-12-01

    The title compound C28H17F4N6, Mr=513.48, crystallizes in the monoclinic space group P21/c, with a=10.972(2) Å, b=17.557(3) Å, c=13.523(4) Å, β=111.88(2)°, V=2417.36 Å3, z=4, and dc=1.411 Mg m-3. Final refinement yielded residuals of R=0.056 and Rw=0.046. The structure consists of (NBP+)2 and (TCNQF-4)2 dimers stacked in a DDAA sequence along the c axis. The NBP+ and TCNQF-4 ions are planar, with interplanar distances of 3.54(2) Å for a donor pair and 3.15(3) Å for an acceptor pair. The angle between the NBP+ and TCNQF-4 planes is 15.8°. In the ESR experiments, two equivalent species of thermally activated Frenkel triplet spin excitons (TSE), with differently oriented fine structure tensors, are observed. They are located on two TCNQF4 molecular pairs of different orientation. A motion of the TSE in the b direction can be excluded. Additional S=1/2 lines are due to immobile doublet spins on TCNQF-4 radical ions.

  17. High-nuclearity ruthenium carbonyl cluster complexes derived from 2-amino-6-methylpyridine: synthesis of nonanuclear derivatives containing mu4- and mu5-oxo ligands.

    PubMed

    Cabeza, Javier A; del Río, Ignacio; García-Alvarez, Pablo; Miguel, Daniel

    2006-07-24

    Nonanuclear cluster complexes [Ru9(mu3-H)2(mu-H)(mu5-O)(mu4-ampy)(mu3-Hampy)(CO)21] (4) (H2ampy = 2-amino-6-methylpyridine), [Ru9(mu5-O)2(mu4-ampy)(mu3-Hampy)2(mu-CO)(CO)20] (5), [Ru9(mu5-O)2(mu4-ampy)(mu3-Hampy)2(mu-CO)2(CO)19] (6), and [Ru9(mu4-O)(mu5-O)(mu4-ampy)(mu3-Hampy)(mu-Hampy)(mu-CO)(CO)19] (7), together with the known hexanuclear [Ru6(mu3-H)2(mu5-ampy)(mu-CO)2(CO)14] (2) and the novel pentanuclear [Ru5(mu4-ampy)(2)(mu-CO)(CO)12] (3) complexes, are products of the thermolysis of [Ru3(mu-H)(mu3-Hampy)(CO)9] (1) in decane at 150 degrees C. Two different and very unusual quadruply bridging coordination modes have been observed for the ampy ligand. Compounds 4-7 also feature one (4) or two (5-7) bridging oxo ligands. With the exception of one of the oxo ligands of 7, which is in a distorted tetrahedral environment, the remaining oxo ligands of 4-7 are surrounded by five metal atoms. In carbonyl metal clusters, quadruply bridging oxo ligands are very unusual, whereas quintuply bridging oxo ligands are unprecedented. By using 18O-labeled water, we have unambiguously established that these oxo ligands arise from water.

  18. Effect of thalidomide on tumour necrosis factor production and anti-tumour activity induced by 5,6-dimethylxanthenone-4-acetic acid.

    PubMed Central

    Ching, L. M.; Xu, Z. F.; Gummer, B. H.; Palmer, B. D.; Joseph, W. R.; Baguley, B. C.

    1995-01-01

    The investigational anti-tumour agent, 5,6-dimethylxanthenone-4-acetic acid (5,6-MeXAA), an analogue of flavone acetic acid (FAA), has been scheduled for clinical evaluation. Like FAA, 5,6-MeXAA exhibits excellent experimental anti-tumour activity and is an efficient inducer of cytokines in mice. We have examined the effect of pharmacological suppression of tumour necrosis factor (TNF) production on the anti-tumour activity of 5,6-MeXAA, taking advantage of previous observations that TNF production in response to endotoxin in vitro is inhibited by thalidomide. Thalidomide at doses of between 8 and 250 mg kg-1 efficiently suppressed serum TNF activity in response to 5,6-MeXAA at its optimal TNF inducing dose of 55 mg kg-1. Suppression was achieved when thalidomide was administered at the same time as, or up to 4 h before, 5,6-MeXAA. Under conditions in which TNF activity was suppressed, the degree of tumour haemorrhagic necrosis and the proportion of cures in the subcutaneous Colon 38 tumour were increased. In mice administered thalidomide (100 mg kg-1) together with 5,6-MeXAA (30 mg kg-1), complete tumour regression was obtained in 100% of mice, as compared with 67% in mice receiving 5,6-MeXAA alone. The results suggest a possible new application for thalidomide and pose new questions about the action of 5,6-MeXAA and related compounds. PMID:7640215

  19. Bis(dimethyl-ammonium) 3,3'-dicarb-oxy-5,5'-(5,7,12,14-tetra-oxo-6,13-diaza-tetra-cyclo-[6.6.2.0(4,16).0(11,15)]hexa-deca-1,3,8,10,15-penta-ene-6,13-di-yl)dibenzoate dihydrate.

    PubMed

    Xu, Lan-Ping; Qin, Lan; Han, Lei

    2012-07-01

    The title compound, 2C(2)H(8)N(+)·C(30)H(12)N(2)O(12) (2-)·2H(2)O, comprises dimethyl-ammonium cations, 3,3'-dicarb-oxy-5,5'-(5,7,12,14-tetra-oxo-6,13-diaza-tetra-cyclo-[6.6.2.0(4,16).0(11,15)]hexa-deca-1,3,8,10,15-penta-ene-6,13-di-yl)dibenzoate dianions and water mol-ecules. The dianion is situated on a crystallographic inversion centre. Two very strong symmetry-restricted O⋯H⋯O hydrogen bonds are present which are situated about the crystallographic inversion centres. In one of these hydrogen bonds, the H atom is situated at its centre, while in the other one the H atom is disordered about its centre. Both H atoms are involved in the chain-like C(2) (2)(16) motif, and not in a more common motif R(2) (2)(8) that is composed of a pair of hydrogen carboxyl-ates with the H atoms situated about the centre between the pair of O atoms. In the crystal, inter-action of these hydrogen bonds results in formation of anionic layers of dianions parallel to (-111). The water mol-ecules donate their H atoms to one of two of the carboxyl-ate O atoms, forming strong hydrogen bonds. The dimethyl-ammonium donates a bifurcated hydrogen bond to an oxo group of the dianion, forming weak hydrogen bonds. All the hydrogen bonds form a three-dimensional hydrogen-bonded network.

  20. Synthesis of 4-thiouridine, 6-thioinosine, and 6-thioguanosine 3',5'-O-bisphosphates as donor molecules for RNA ligation and their application to the synthesis of photoactivatable TMG-capped U1 snRNA fragments.

    PubMed

    Kadokura, M; Wada, T; Seio, K; Sekine, M

    2000-08-25

    4-Thiouridine, 6-thioguanosine, and 6-thioinosine 3',5'-bisphosphates (9, 20, and 28) were synthesized in good yields by considerably improved methods. In the former two compounds, uridine and 2-N-phenylacetylguanosine were converted via transient O-trimethylsilylation to the corresponding 4- and 6-O-benzenesulfonyl intermediates (2 and 13), which, in turn, were allowed to react with 2-cyanoethanethiol in the presence of N-methylpyrrolidine to give 4-thiouridine (3) and 2-N-phenylacetyl-6-thioguanosine derivatives (14), respectively. In situ dimethoxytritylation of these thionucleoside derivatives gave the 5'-masked products 4 and 15 in high overall yields from 1 and 11. 6-S-(2-Cyanoethyl)-5'-O-(4,4'-dimethoxytrityl)-6-thioinosine (23) was synthesized via substitution of the 5'-O-tritylated 6-chloropurine riboside derivative 22 with 2-cyanoethanethiol. These S-(2-cyanoethyl)thionucleosides were converted to the 2'-O-(tert-butyldimethylsilyl)ribonucleoside 3'-phosphoramidite derivatives 7, 18, and 26 or 3',5'-bisphosphate derivatives 8, 19, and 27. Treatment of 8, 19, and 27 with DBU gave thionucleoside 3',5'-bisphosphate derivatives 9, 20, and 28, which were found to be substrates of T4 RNA ligase. These thionucleoside 3',5'-bisphosphates were examined as donors for ligation with m3(2,2,7) G5'pppAmUmA, i.e., the 5'-terminal tetranucleotide fragment of U1 snRNA, The 4-thiouridine 3',5'-bisphosphate derivative 9 was found to serve as the most active substrate of T4 RNA ligase with a reaction efficiency of 96%.

  1. Electrolytic Transformation of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (RDX) and 2,4,6-Trintrotoluene (TNT) in Aqueous Solutions

    DTIC Science & Technology

    2005-08-01

    Triazine (RDX) and 2,4,6- Trinitrotoluene (TNT) in Aqueous Solutions Altaf H. Wani, Brenda R. O’Neal, David M. Gilbert, David B. Gent , and Jeffrey L. Davis...University Fort Collins, CO 80523 David B. Gent , Jeffrey L. Davis Environmental Laboratory U.S. Army Engineer Research and Development Center...University, Fort Collins, CO; and Mr. David B. Gent and Dr. Jeffrey L. Davis, Environmental Engineering Branch (EEB), EL. Authors gratefully acknowledge

  2. Electrolytic Transformation of Hexyhydro-1,3,5-Trinitro-1,3,5-Triazine (RDX) and 2,4,6-Trinitrotoluene (TNT) in Aqueous Solutions

    DTIC Science & Technology

    2005-08-01

    Triazine (RDX) and 2,4,6- Trinitrotoluene (TNT) in Aqueous Solutions Altaf H. Wani, Brenda R. O’Neal, David M. Gilbert, David B. Gent , and Jeffrey L. Davis...University Fort Collins, CO 80523 David B. Gent , Jeffrey L. Davis Environmental Laboratory U.S. Army Engineer Research and Development Center...University, Fort Collins, CO; and Mr. David B. Gent and Dr. Jeffrey L. Davis, Environmental Engineering Branch (EEB), EL. Authors gratefully acknowledge

  3. Crystal structure of (NH4)2[Fe(II) 5(HPO3)6], a new open-framework phosphite.

    PubMed

    Berrocal, Teresa; Mesa, Jose Luis; Larrea, Edurne; Arrieta, Juan Manuel

    2014-11-01

    Di-ammonium hexa-phosphito-penta-ferrate(II), (NH4)2[Fe5(HPO3)6], was synthesized under mild hydro-thermal conditions and autogeneous pressure, yielding twinned crystals. The crystal structure exhibits an [Fe(II) 5(HPO3)6](2-) open framework with NH4 (+) groups as counter-cations. The anionic skeleton is based on (001) sheets of [FeO6] octa-hedra (one with point-group symmetry 3.. and one with .2.) linked along [001] through [HPO3](2-) oxoanions. Each sheet is constructed from 12-membered rings of edge-sharing [FeO6] octa-hedra, giving rise to channels with a radius of ca 3.1 Å in which the disordered NH4 (+) cations are located. The IR spectrum shows vibrational bands typical for phosphite and ammonium groups.

  4. Crystal structure of (NH4)2[FeII 5(HPO3)6], a new open-framework phosphite

    PubMed Central

    Berrocal, Teresa; Mesa, Jose Luis; Larrea, Edurne; Arrieta, Juan Manuel

    2014-01-01

    Di­ammonium hexa­phosphito­penta­ferrate(II), (NH4)2[Fe5(HPO3)6], was synthesized under mild hydro­thermal conditions and autogeneous pressure, yielding twinned crystals. The crystal structure exhibits an [FeII 5(HPO3)6]2− open framework with NH4 + groups as counter-cations. The anionic skeleton is based on (001) sheets of [FeO6] octa­hedra (one with point-group symmetry 3.. and one with .2.) linked along [001] through [HPO3]2− oxoanions. Each sheet is constructed from 12-membered rings of edge-sharing [FeO6] octa­hedra, giving rise to channels with a radius of ca 3.1 Å in which the disordered NH4 + cations are located. The IR spectrum shows vibrational bands typical for phosphite and ammonium groups. PMID:25484730

  5. Interspecific effects of 4A-DNT (4-amino-2,6-dinitrotoluene) and RDX (1,3,5-trinitro-1,3,5-triazine) in Japanese quail, Northern bobwhite, and Zebra finch.

    PubMed

    Quinn, Michael J; Hanna, Terry L; Shiflett, Alicia A; McFarland, Craig A; Cook, Michelle E; Johnson, Mark S; Gust, Kurt A; Perkins, Edward J

    2013-03-01

    The purpose of this study was to assess the toxicological effects of two munition compounds, 4-amino-2,6-dinitrotoluene (4A-DNT) and 1,3,5-trinitro-1,3,5-triazine (RDX), on three different bird species: two common toxicological model species-the Northern Bobwhite (Colinus virginianus) and the Japanese Quail (Coturnix japonica), and a representative passerine-the Zebra Finch (Taeniopygia guttata). Bobwhite were exposed to 4A-DNT at 0, 8, 15, 30, 60, or 150 mg/kg body weight (bw) d by oral gavage for seven days; because the high dose of 4A-DNT was lethal to bobwhite, the maximum dose was changed to 100 mg/kg bw d for Japanese quail and finches to ensure tissue could be used for future toxicogenomic work. RDX was similarly administered at 0, 0.5, 1.5, 3, 6, or 12 mg/kg bw d. Blood was drawn prior to euthanasia for blood cellularity and chemistry analyses. Finches were clearly least affected by 4A-DNT as evidenced by a lack of observable effects. Bobwhite appeared to be the most sensitive species to 4A-DNT as observed through changes in blood cellularity and plasma chemistry effects. Bobwhite appeared to be more sensitive to RDX than Japanese Quail due to increased effects on measures of plasma chemistries. Finches exhibited the greatest sensitivity to RDX through increased mortality and seizure activity. This study suggests that sensitivity among species is chemical-specific and provides data that could be used to refine current avian sensitivity models used in ecological risk assessments.

  6. Reaction of (chloro carbonyl) phenyl ketene with 5-amino pyrazolones: Synthesis, characterization and theoretical studies of 7-hydroxy-6-phenyl-3-(phenyldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5(1H,4H)-dione derivatives

    NASA Astrophysics Data System (ADS)

    Zahedifar, Mahboobeh; Razavi, Razieh; Sheibani, Hassan

    2016-12-01

    New 7-hydroxy-6-phenyl-3-(phenyldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5(1H,4H)-dione derivatives were synthesized from the reaction of (chlorocarbonyl)phenyl ketene and 5-amino pyrazolones in high to excellent yields and short reaction times. Structures of the new compounds were fully characterized by their spectral data IR, 1H NMR, and 13C NMR and by the theoretical results. Density Functional Theory (DFT) was used to optimize the structures, compute the energies and vibrational frequencies IR and 1H NMR shielding tensors of the desired products. The theoretical results excellent are compared with the experimental data.

  7. Preparation and physicochemical characterization of a solid dispersion of (3, 5, 6-trimethylpyrazin-2-yl) methyl 3-methoxy-4-[(3, 5, 6-trimethylpyrazin-2-yl) methoxy] benzoate (VA-T) and polyvinylpyrrolidone.

    PubMed

    Cao, Sa-Li; Hou, Peng; Li, Bin; Fu, Jing; Yin, Xing-Bin; Dang, Xiao-Fang; Yang, Chun-Jing; Zhang, Jin; Zhang, Hui; Lei, Hai-Min; Ni, Jian

    2015-11-01

    Ischemic brain injury is a major disease which threatens human health and safety. (3, 5, 6-trimethylpyrazin-2-yl) methyl 3-methoxy-4-[(3, 5, 6-trimethylpyrazin-2-yl) methoxy] benzoate (VA-T), a newly discovered lead compound, is effective for the treatment of ischemic brain injury and its sequelae. But the poor solubility of VA-T leads to poor dissolution and limited clinical application. In order to improve the dissolution of VA-T, the pharmaceutical technology of solid dispersions was used in the present study. VA-T/polyvinylpyrrolidone (PVP) solid dispersion was prepared by the solvent method. The dissolution studies were carried out and solid state characterization was evaluated by differential scanning calorimetry (DSC), infrared spectroscopy (IR), x-ray diffraction (XRD) and scanning electron microscopy (SEM). The dissolution rate of VA-T was significantly improved by solid dispersion compared to that of the pure drug and physical mixture. The results of DSC and XRD indicated that the VA-T solid dispersion was amorphous. The IR spectra showed the possible interaction between VA-T and PVP was the formulation of hydrogen bonding. The SEM analysis demonstrated that there was no VA-T crystal observed in the solid dispersions. The ideal drug-to-PVP ratio was 1:5. In conclusion, the solid dispersion technique can be successfully used for the improvement of the dissolution profile of VA-T.

  8. Metabolism and disposition of a novel antineoplastic JS-38 (Benzamide, N-[4-(2,4-dimethoxyphenyl)-4,5-dihydro-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl]-3,5-bis (trifluoromethyl)-(9Cl)) in rats.

    PubMed

    Zhang, Hong; Liu, Quanhai; Fan, Tingting; Fang, Yu; Li, Ying; Wang, Guoping

    2012-03-01

    The metabolism and catabolism of a novel antineoplastic (ID code JS-38),Benzamide, N-[4-(2,4-dimethoxyphenyl)-4,5-dihydro-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl]-3,5-bis (trifluoromethyl)-(9Cl), were investigated in Wistar rats (3 female, 3 male). LC/UV, LC/MS, LC/MS/MS, NMR and acid hydrolysis methods showed that the metabolic process of JS-38 consists of a series of acetylation and glucoronation that form a metabolic product with a unique pharmacologic property of accelerating bone-marrow cell formation, and also showed a novel metabolic pathway of being acetylated and glucuronated in series.

  9. A Measurement of the Photon Asymmetry in d(γ,n)p at E_γ=6, 4, 3.5, and 2.6 MeV

    NASA Astrophysics Data System (ADS)

    Sawatzky, Brad

    2002-10-01

    Potential models, effective field theory calculations, and phenomenological R-Matrix calculations all predict a rapid fall off of the M1 cross section for the reaction d(γ,n)p as the energy increases from threshold to 5 to 10 MeV. A detailed knowledge of the M1 component of this cross section is important since it determines the cross section at the energies relevant to Big-Bang nucleosynthesis as well as the dominant threshold contribution to the GDH sum-rule for the deuteron. A precision measurement was recently made at the High Intensity Gamma Source (HIγS) at the Duke Free Electron Laser Laboratory (DFELL) using 100% linearly polarized gammas incident upon a deuterated water target. Neutrons scattered from the target were detected in the newly commissioned ``Blowfish" array. This detector consists of 88 liquid scintillator cells located on the surface of a sphere centered on the target in 8 uniformly spaced arms of equal azimuthal angle φ. The 11 cells in each arm are uniformly distributed between polar scattering angles θ of 22.5^rc and 157.5^rc. The broad coverage (25% of 4π sr) of the detector and its ability to be rotated about the beam axis permit high statistical precision as well as accurate determination of systematic effects. Results from this measurement will be presented and compared to recent theoretical predictions.

  10. Formation of a solid solution between [N(C2H5)4][BF4] and [N(C2H5)4][PF6] in crystal and plastic crystal phases.

    PubMed

    Matsumoto, Kazuhiko; Nonaka, Ryojun; Wang, Yushen; Veryasov, Gleb; Hagiwara, Rika

    2017-01-18

    The phase behavior of [N2222][BF4] and [N2222][PF6] (N2222(+) = tetraethylammonium cation) binary systems has been investigated in the present study. Differential scanning calorimetry revealed that the crystal-to-plastic-crystal transition temperature decreases upon mixing the two salts, with a minimum at x([N2222][PF6]) = 0.4, where x([N2222][PF6]) denotes the molar fraction of [N2222][PF6]. Powder X-ray diffraction analysis indicated the formation of a solid solution with a rock-salt type structure in the plastic crystal phase at all ratios and the lattice parameter a changes according to Vegard's law. In the crystal phase, two solid solution phases based on the structures of the single salts are observed. Raman spectroscopy confirmed the changes in the solid-solid transition temperature as observed by differential scanning calorimetry. Consequently, in the resulting phase diagram, the solid solution is formed in a wide x([N2222][PF6]) range for both the crystal and plastic crystal phases.

  11. Role of the frequency of blood CD4(+) CXCR5(+) CCR6(+) T cells in autoimmunity in patients with Sjögren's syndrome.

    PubMed

    Li, Xue-yi; Wu, Zhen-biao; Ding, Jin; Zheng, Zhao-hui; Li, Xiao-yan; Chen, Li-na; Zhu, Ping

    2012-06-01

    The blood CD4(+) CXCR5(+) T cells, known as "circulating" Tfh, have been shown to efficiently induce naïve B cells to produce immunoglobulin. They play an important role in certain autoimmune diseases. In the present study, we show for the first time that the frequency of CD4(+) CXCR5(+) T cells is increased in pSS patients and positively correlated with autoantibodies in the blood. The concentration of Th17-like subsets (CD4(+) CXCR5(+) CCR6(+)) in pSS patients was found to be significantly higher than in healthy controls. Functional assays showed that activated Th17-like subtypes in the blood display the key features of Tfh cells, including invariably coexpressed PD-1, ICOS, CD40L and IL-21. Th17 subsets were found to highly express Bcl-6 protein and Th1 and Th2 were not. Bcl-6 is believed to be a master transforming factor for Tfh cell differentiation and facilitate B cell proliferation and somatic hypermutation within the germinal center. These data indicate that Th17 subsets of CD4(+) CXCR5(+) T cells in the blood may participate in the antibody-related immune responses and that high frequency of CD4(+) CXCR5(+) CCR6(+) Tfh cells in blood may be suitable biomarkers for the evaluation of the active immune stage of pSS patients. It might provide insights into the pathogenesis and perhaps help researchers identify novel therapeutic targets for pSS.

  12. [Effects of N, N'-Di-(m-methylphenyi)-3, 6-dimethyl-1, 4-dihydro-1, 2, 4, 5-tetrazine-1, 4-dicarboamide on proliferation, apoptosis and differentiation of NB4 leukemia cells in vitro].

    PubMed

    Zhou, Yong-Lie; Lü, Ya-Ping; Hu, Wei-Xiao; Qiu, Lian-Nü; Wang, Wen-Song; Wu, Jian-Guo; Liu, Jian-Dong

    2006-10-01

    The purpose of this study was to explore the effect of N, N'-di-(m-methylphenyi)-3, 6-dimethyl-1, 4-dihydro-1, 2, 4, 5-tetrazine-1, 4-dicarboamide (ZGDHu-1) on proliferation, differentiation and apoptosis in NB4 human leukemia cell line and its possible mechanism. Different concentrations of ZGDHu-1 and the different time of cultivation were used to treat NB4 cells. The proliferation inhibition of NB4 cells was analysed by cell counting, alive cell count, MTT assay. Cell apoptosis was determined by cell morphology, DNA agarose gel electrophoresis, DNA content, Annexin-V/PI and Hoechst 33258 labeling method. The analysis of cell morphological change, expression of CD11b, CD13 and NBT reduction were performed to evaluate the differentiation of NB4 cells. The expressions of bcl-2, bax and phosphorylated p38MAPK or STAT3 were detected by flow cytometry. While the expression of hTERT mRNA in transcriptional level was measured by fluorescence quantitative RT-PCR. The results showed that ZGDHu-1 could inhibit NB4 cell proliferation viability within a certain range of treating time and does, IC(50) values at 48 and 72 hours were 450 ng/ml and 200 ng/ml respectively. A majority of NB4 cells were arrested in G(2/M) phase and a progressive decline of cells was seen in G(0/1). The NB4 cells apoptosis was confirmed by cell typical cell morphology, DNA fragments and sub-G(1) phase peak as well as Hoechst33258 and Annexin-V/PI labeling method with a time-dose-related manner. The morphology of NB4 cells cultured in the presence of 2 - 100 ng/ml ZGDHu-1 for three days was more mature with higher NBT positivity and expressions of CD11b and CD13 than those in control. The expression of phosphor-p38MAPK and bax was increased while phosphor-STAT3 and bcl-2 were unchanged by the treatment of ZGDHu-1. ZGDHu-1 could decrease the expression of hTERT-mRNA in a dose-dependent manner. It is concluded that ZGDHu-1 can inhibit proliferation, induce differentiation and apoptosis of NB4 cells

  13. Crucial role of IL-4/STAT6 in T cell-mediated hepatitis: up-regulating eotaxins and IL-5 and recruiting leukocytes.

    PubMed

    Jaruga, Barbara; Hong, Feng; Sun, Rui; Radaeva, Svetlana; Gao, Bin

    2003-09-15

    T cell-mediated immune responses are implicated in the pathogenesis of a variety of liver disorders; however, the underlying mechanism remains obscure. Con A injection is a widely accepted mouse model to study T cell-mediated liver injury, in which STAT6 is rapidly activated. Disruption of the IL-4 and STAT6 gene by way of genetic knockout abolishes Con A-mediated liver injury without affecting IFN-gamma/STAT1, IL-6/STAT3, or TNF-alpha/NF-kappaB signaling or affecting NKT cell activation. Infiltration of neutrophils and eosinophils in Con A-induced hepatitis is markedly suppressed in IL-4 (-/-) and STAT6(-/-) mice compared with wild-type mice. IL-4 treatment induces expression of eotaxins in hepatocytes and sinusoidal endothelial cells isolated from wild-type mice but not from STAT6(-/-) mice. Con A injection induces expression of eotaxins in the liver and elevates serum levels of IL-5 and eotaxins; such induction is markedly attenuated in IL-4(-/-) and STAT6(-/-) mice. Finally, eotaxin blockade attenuates Con A-induced liver injury and leukocyte infiltration. Taken together, these findings suggest that IL-4/STAT6 plays a critical role in Con A-induced hepatitis, via enhancing expression of eotaxins in hepatocytes and sinusoidal endothelial cells, and induces IL-5 expression, thereby facilitating recruitment of eosinophils and neutrophils into the liver and resulting in hepatitis.

  14. COMT Val158Met × SLC6A4 5-HTTLPR interaction impacts on gray matter volume of regions supporting emotion processing

    PubMed Central

    El-Hage, Wissam; Monté, Gemma C.; Gohier, Benedicte; Tropeano, Maria; Phillips, Mary L.; Surguladze, Simon A.

    2014-01-01

    There have been several reports on the association between the Val158Met genetic polymorphism of the catechol-O-methyltransferase (COMT) gene, as well as the serotonin transporter-linked polymorphic region (5-HTTLPR) of the serotonin transporter gene (SLC6A4), and frontolimbic region volumes, which have been suggested to underlie individual differences in emotion processing or susceptibility to emotional disorders. However, findings have been somewhat inconsistent. This study used diffeomorphic anatomic registration through exponentiated Lie algebra (DARTEL) whole-brain voxel-based morphometry to study the genetic effects of COMT Val158Met and SLC6A4 5-HTTLPR, as well as their interaction, on the regional gray matter volumes of a sample of 91 healthy volunteers. An interaction of COMT Val158Met × SLC6A4 5-HTTLPR genotypes with gray matter volume was found in bilateral parahippocampal gyrus, amygdala, hippocampus, vermis of cerebellum and right putamen/insula. In particular, the gray matter volume in these regions was smaller in individuals who were both COMT-Met and 5-HTTLPR-S carriers, or both COMT-Val and 5-HTTLPR-L homozygotes, as compared with individuals with intermediate combinations of alleles. The interaction of COMT Val158Met and SLC6A4 5-HTTLPR adds to the understanding of individual differences in emotion processing. PMID:23748501

  15. The Analgesic Effects of (5R,6R)6-(3-Propylthio-1,2,5-thiadiazol-4-yl)-1-azabicyclo[3.2.1] Octane on a Mouse Model of Neuropathic Pain

    PubMed Central

    Wang, Yong-Jie; Zuo, Zhen-Xing; Zhang, Mei; Feng, Zhi-Hui

    2017-01-01

    BACKGROUND: Both pharmacologic and genetic approaches have been used to study the involvement of the muscarinic acetylcholine system in the regulation of chronic pain. Previous studies suggest that the M2 and M4 subtypes of muscarinic acetylcholine receptors (mAChRs) are important targets for the development of chronic pain. (5R,6R)6-(3-Propylthio-1,2,5-thiadiazol-4-yl)-1-azabicyclo[3.2.1] octane (PTAC) has agonist effects on muscarinic M2 and M4 receptors and antagonist effects on muscarinic M1, M3, and M5 receptors. However, its analgesic effects have been less studied. METHODS: Male C57B L/6 mice were anesthetized, and left common peroneal nerve (CPN) ligation was performed to induce neuropathic pain. Before and after the application of PTAC systemically or specifically to the anterior cingulate cortex (ACC), the withdrawal thresholds to mechanical stimulation and static weight balance were measured, and the effects of PTAC on the conditioned place preference (CPP) were further evaluated. Western blotting was used to examine the expression of M1 and M2 in the striatum, ACC, and ventral tegmental area. RESULTS: The application of PTAC ([i.p.] intraperitoneal injection) increased the paw withdraw threshold in both the early (0.05 mg/kg, mean difference [95% confidence interval, CI]: 0.19 [0.05–0.32]; 0.10 mg/kg: mean difference [95% CI]: 0.34 [0.22–0.46]) and the late phases (0.05 mg/kg: mean difference [95% CI]: 0.45 [0.39–0.50]; 0.1 mg/kg: mean difference [95% CI]: 0.44 [0.37–0.51]) after nerve injury and rebalanced the weight distribution on the hind paws of mice (L/R ratio: before, 0.56 ± 0.03. 0.05 mg/kg, 1.00 ± 0.04, 0.10 mg/kg, 0.99 ± 0.03); however, it failed to induce place preference in the CPP (0.05 mg/kg, 2-way analysis of variance, P > .05; 0.2 mg/kg, 2-way analysis of variance, P > .05,). At the same doses, the analgesic effects at D3–5 lasted longer than the effects at D14–16. This may be due to the down-regulation of the M2 and M1 in

  16. Oscillatory Chloride Efflux at the Pollen Tube Apex Has a Role in Growth and Cell Volume Regulation and Is Targeted by Inositol 3,4,5,6-Tetrakisphosphate

    PubMed Central

    Zonia, Laura; Cordeiro, Sofia; Tupý, Jaroslav; Feijó, José A.

    2002-01-01

    Oscillatory growth of pollen tubes has been correlated with oscillatory influxes of the cations Ca2+, H+, and K+. Using an ion-specific vibrating probe, a new circuit was identified that involves oscillatory efflux of the anion Cl− at the apex and steady influx along the tube starting at 12 μm distal to the tip. This spatial coupling of influx and efflux sites predicts that a vectorial flux of Cl− ion traverses the apical region. The Cl− channel blockers 4,4′-diisothiocyanatostilbene-2,2′-disulfonic acid (DIDS) and 5-nitro-2-(3-phenylpropylamino)benzoic acid completely inhibited tobacco pollen tube growth at 80 and 20 μM, respectively. Cl− channel blockers also induced increases in apical cell volume. The apical 50 μm of untreated pollen tubes had a mean cell volume of 3905 ± 75 μm3. DIDS at 80 μM caused a rapid and lethal cell volume increase to 6206 ± 171 μm3, which is at the point of cell bursting at the apex. DIDS was further demonstrated to disrupt Cl− efflux from the apex, indicating that Cl− flux correlates with pollen tube growth and cell volume status. The signal encoded by inositol 3,4,5,6-tetrakisphosphate [Ins(3,4,5,6)P4] antagonized pollen tube growth, induced cell volume increases, and disrupted Cl− efflux. Ins(3,4,5,6)P4 decreased the mean growth rate by 85%, increased the cell volume to 5997 ± 148 μm3, and disrupted normal Cl− efflux oscillations. These effects were specific for Ins(3,4,5,6)P4 and were not mimicked by either Ins(1,3,4,5)P4 or Ins(1,3,4,5,6)P5. Growth correlation analysis demonstrated that cycles of Cl− efflux were coupled to and temporally in phase with cycles of growth. A role for Cl− flux in the dynamic cellular events during growth is assessed. Differential interference contrast microscopy and kymographic analysis of individual growth cycles revealed that vesicles can advance transiently to within 2 to 4 μm of the apex during the phase of maximally increasing Cl− efflux, which temporally

  17. The cardiovascular pharmacology of ICI 170777 ((6RS)-6-methyl-5-(pyrid-4-yl)-3H,6H-1,3,4- thiadiazin-2-one) a novel compound with positive inotropic and vasodilator effects.

    PubMed Central

    Collis, M. G.; Keddie, J. R.; Rouse, W.

    1989-01-01

    1. This paper describes the cardiovascular effects of ICI 170777, a novel compound which enhances cardiac contractility and causes arterial and venous dilatation. 2. The positive inotropic effects of ICI 170777 on the heart were demonstrated by an increase in left ventricular dP/dtmax in the anaesthetized and conscious dog, and by an increase in tension development in isolated papillary muscles from the cat. 3. In the anaesthetized dog, the positive inotropic effects of ICI 170777 and of isoprenaline were attenuated by atenolol (5 mg kg-1, i.v.). Atenolol displaced the dose-response curve to ICI 170777 to the right by 4 fold but displaced the isoprenaline dose-response curve to the right by 247 fold. In vitro, however, atenolol (10 microM) had no significant effect on the positive inotropic response to ICI 170777. In the ganglion-blocked anaesthetized dog, infusion of a low dose of ICI 170777 which had no effect on the basal left ventricular dP/dtmax, selectively potentiated the positive inotropic effects of isoprenaline. These results indicate that ICI 170777 has both a non-adrenoceptor-mediated positive inotropic effect on the heart and also facilitates the beta-adrenoceptor-mediated control of contractility. 4. In the denervated and perfused hind-limb of the dog, ICI 170777 reduced arterial perfusion pressure and increased limb circumference at a constant arterial flow and venous pressure. This indicates that ICI 170777 has direct dilator actions on both arterial and venous vessels. In this preparation, diazoxide exerted an arterial selective vasodilator effect and sodium nitroprusside was a relatively selective venous dilator.(ABSTRACT TRUNCATED AT 250 WORDS) PMID:2758224

  18. Role of the frequency of blood CD4{sup +} CXCR5{sup +} CCR6{sup +} T cells in autoimmunity in patients with Sjoegren's syndrome

    SciTech Connect

    Li, Xue-yi; Wu, Zhen-biao; Ding, Jin; Zheng, Zhao-hui; Li, Xiao-yan; Chen, Li-na; Zhu, Ping

    2012-06-01

    Highlights: Black-Right-Pointing-Pointer The frequency of CD4{sup +} CXCR5{sup +} CCR6{sup +} T cells increased in pSS patients and positively correlated with autoantibodies in the blood. Black-Right-Pointing-Pointer CD4{sup +} CXCR5{sup +} CCR6{sup +} T cells in blood invariably coexpressed PD-1, ICOS, CD40L, Bcl-6 and secreted IL-21 after stimulated by PHA. Black-Right-Pointing-Pointer CD4{sup +} CXCR5{sup +} CCR6{sup +} Tfh cells in blood may be suitable biomarkers for the evaluation of the active immune stage of pSS patients. -- Abstract: The blood CD4{sup +} CXCR5{sup +} T cells, known as 'circulating' Tfh, have been shown to efficiently induce naieve B cells to produce immunoglobulin. They play an important role in certain autoimmune diseases. In the present study, we show for the first time that the frequency of CD4{sup +} CXCR5{sup +} T cells is increased in pSS patients and positively correlated with autoantibodies in the blood. The concentration of Th17-like subsets (CD4{sup +} CXCR5{sup +} CCR6{sup +}) in pSS patients was found to be significantly higher than in healthy controls. Functional assays showed that activated Th17-like subtypes in the blood display the key features of Tfh cells, including invariably coexpressed PD-1, ICOS, CD40L and IL-21. Th17 subsets were found to highly express Bcl-6 protein and Th1 and Th2 were not. Bcl-6 is believed to be a master transforming factor for Tfh cell differentiation and facilitate B cell proliferation and somatic hypermutation within the germinal center. These data indicate that Th17 subsets of CD4{sup +} CXCR5{sup +} T cells in the blood may participate in the antibody-related immune responses and that high frequency of CD4{sup +} CXCR5{sup +} CCR6{sup +} Tfh cells in blood may be suitable biomarkers for the evaluation of the active immune stage of pSS patients. It might provide insights into the pathogenesis and perhaps help researchers identify novel therapeutic targets for pSS.

  19. 40 CFR 721.9790 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl) amino]- 6-[(3...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6-......

  20. 40 CFR 721.9790 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl) amino]- 6-[(3...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6-......

  1. 40 CFR 721.9790 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl) amino]- 6-[(3...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6-......

  2. 40 CFR 721.9790 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl) amino]- 6-[(3...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6-......

  3. 40 CFR 721.9790 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl) amino]- 6-[(3...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6-......

  4. Design, synthesis, and mechanism of action of 2-(3-hydroxy-5-methoxyphenyl)-6-pyrrolidinylquinolin-4-one as a potent anticancer lead.

    PubMed

    Cheng, Yung-Yi; Liu, Chin-Yu; Tsai, Meng-Tung; Lin, Hui-Yi; Yang, Jai-Sing; Wu, Tian-Shung; Kuo, Sheng-Chu; Huang, Li-Jiau; Lee, Kuo-Hsiung

    2013-09-15

    New 6- (or 6,7-) substituted 2-(hydroxyl substituted phenyl)quinolin-4-one derivatives were synthesized and screened for antiproliferative effects against cancer cell lines. Structure-activity relationship correlations were established and the most promising compound 2-(3-hydroxy-5-methoxyphenyl)-6-pyrrolidin-1-ylquinolin-4-one (6h) exhibited strong inhibitory activity against various human cancer cell lines, particularly non-small cell lung cancer NCI-H522. Additional studies suggested a mechanism of action resembling that of the antimitotic drug vincristine. The presence of a C-ring OH group in 6h will allow this compound to be converted readily to a water soluble and physicochemically stable hydrophilic prodrug. Compound 6h is proposed as a new anticancer lead compound.

  5. Facile synthesis of SSR180575 and discovery of 7-chloro-N,N,5-trimethyl-4-oxo-3(6-[18F]fluoropyridin-2-yl)-3,5-dihydro-4H-pyridazino[4,5-b]indole-1-acetamide, a potent pyridazinoindole ligand for PET imaging of TSPO in cancer

    PubMed Central

    Cheung, Yiu-Yin; Nickels, Michael L.; Tang, Dewei; Buck, Jason R.

    2014-01-01

    A novel synthesis of the translocator protein (TSPO) ligand 7-chloro-N,N,5-trimethyl-4-oxo-3-phenyl-3,5-dihydro-4H-pyridazino[4,5-b]indole-1-acetamide (SSR180575, 3) was achieved in four steps from commercially available starting materials. Focused structure−activity relationship development about the pyridazinoindole ring at the N3 position led to the discovery of 7-chloro-N,N,5-trimethyl-4-oxo-3(6-fluoropyridin-2-yl)-3,5-dihydro-4H-pyridazino[4,5-b]indole-1-acetamide (14), a novel ligand of comparable affinity. Radiolabeling with fluorine-18 (18F) yielded 7-chloro-N,N,5-trimethyl-4-oxo-3(6-[18F]fluoropyridin-2-yl)-3,5-dihydro-4H-pyridazino[4,5-b]indole-1-acetamide (18F-14) in high radiochemical yield and specific activity. In vivo studies of [18F]-14 revealed this agent as a promising probe for molecular imaging of glioma. PMID:25172419

  6. SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL EVALUATION OF NEW FUSED TRIAZINE DERIVATIVES BASED ON 6-METHYL-3-THIOXO-1,2,4-TRIAZIN-5-ONE.

    PubMed

    Abd El-All, Amira S; Hassan, Ashraf S; Osman, Souad A; Yosef, Hisham Abdallah A; Abdel-Hady, Wafaa H; El-Hashash, Maher A; Atta-Allah, Saad R; Ali, Mamdouh Moawad; El Rashedy, Ahmed A

    2016-01-01

    A one-pot reaction of 6-methyl-3-thioxo-3,4-dihydro-[1,2,4]triazin-5-one 1 with selected aldehydes 2a-d and chloroacetic acid afforded the respective 2-arylidene-6-methyl-thiazolo[3,2-b][1,2,4]triazine-3,7-diones 4a-d. Compunds 4a-d could be also obtained via the reaction of 1 with chloroacetic acid in refluxing acetic acid to give 6-methyl-thiazolo[3,2-b][1,2,4]triazine-3,7-dione 3 then, Knoevenagel condensation of 3 with aldehydes 2a-d gave compounds 4a-d. Heterocyclization of 4a-c with hydrazine hydrate and phenylhy- drazine gave the corresponding pyrazolines 5a-c and 6a-c, respectively. Moreover, 7-amino-9-(aryl)-3-methyl-2-oxo-2H-pyrido[2',3':4,5][1,3]thiazolo[3,2-b][1,2,4]triazine-8-carbonitrles 7a-c were synthesized by the reaction of 4a-c with malononitrile in the presence of ammonium acetate. The structures of newly synthesized compounds were confirmed by analytical and spectroscopic measurements. Some selected new compounds were screened for their cytotoxic activities against three human cancer cell lines (HepG2, MCF-7 and A549) using SRB assay and the structure-activity relationship (SAR) was discussed. The biochemical assays including antioxidant enzyme, oxidative stress and estimation of nucleic acids and proteins have been discussed for some selected compounds. The molecular docking of 4c and 7b has been also studied.

  7. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 2-Naphthalenesulfonic acid, 3- -2-methoxy-5-methylphenyl]azo]-4-hydroxy-7-(phenylamino)-, sodium salt, compd. With 2,2â²,2â³-nitrilotris (9CI). 721.5281 Section 721.5281 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT...

  8. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 2-Naphthalenesulfonic acid, 3- -2-methoxy-5-methylphenyl]azo]-4-hydroxy-7-(phenylamino)-, sodium salt, compd. With 2,2â²,2â³-nitrilotris (9CI). 721.5281 Section 721.5281 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT...

  9. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 2-Naphthalenesulfonic acid, 3- -2-methoxy-5-methylphenyl]azo]-4-hydroxy-7-(phenylamino)-, sodium salt, compd. With 2,2â²,2â³-nitrilotris (9CI). 721.5281 Section 721.5281 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT...

  10. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 2-Naphthalenesulfonic acid, 3- -2-methoxy-5-methylphenyl]azo]-4-hydroxy-7-(phenylamino)-, sodium salt, compd. With 2,2â²,2â³-nitrilotris (9CI). 721.5281 Section 721.5281 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT...

  11. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 2-Naphthalenesulfonic acid, 3- -2-methoxy-5-methylphenyl]azo]-4-hydroxy-7-(phenylamino)-, sodium salt, compd. With 2,2â²,2â³-nitrilotris (9CI). 721.5281 Section 721.5281 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT...

  12. Cytochrome b5 is a major determinant of human cytochrome P450 CYP2D6 and CYP3A4 activity in vivo.

    PubMed

    Henderson, Colin J; McLaughlin, Lesley A; Scheer, Nico; Stanley, Lesley A; Wolf, C Roland

    2015-04-01

    The cytochrome P450-dependent mono-oxygenase system is responsible for the metabolism and disposition of chemopreventive agents, chemical toxins and carcinogens, and >80% of therapeutic drugs. Cytochrome P450 (P450) activity is regulated transcriptionally and by the rate of electron transfer from P450 reductase. In vitro studies have demonstrated that cytochrome b5 (Cyb5) also modulates P450 function. We recently showed that hepatic deletion of Cyb5 in the mouse (HBN) markedly alters in vivo drug pharmacokinetics; a key outstanding question is whether Cyb5 modulates the activity of the major human P450s in drug disposition in vivo. To address this, we crossed mice humanized for CYP2D6 or CYP3A4 with mice carrying a hepatic Cyb5 deletion. In vitro triazolam 4-hydroxylation (probe reaction for CYP3A4) was reduced by >50% in hepatic microsomes from CYP3A4-HBN mice compared with controls. Similar reductions in debrisoquine 4-hydroxylation and metoprolol α-hydroxylation were observed using CYP2D6-HBN microsomes, indicating a significant role for Cyb5 in the activity of both enzymes. This effect was confirmed by the concentration-dependent restoration of CYP3A4-mediated triazolam turnover and CYP2D6-mediated bufuralol and debrisoquine turnover on addition of Escherichia coli membranes containing recombinant Cyb5. In vivo, the peak plasma concentration and area under the concentration time curve from 0 to 8 hours (AUC0-8 h) of triazolam were increased 4- and 5.7-fold, respectively, in CYP3A4-HBN mice. Similarly, the pharmacokinetics of bufuralol and debrisoquine were significantly altered in CYP2D6-HBN mice, the AUC0-8 h being increased ∼1.5-fold and clearance decreased by 40-60%. These data demonstrate that Cyb5 can be a major determinant of CYP3A4 and CYP2D6 activity in vivo, with a potential impact on the metabolism, efficacy, and side effects of numerous therapeutic drugs.

  13. Corrosion inhibition of mild steel in 1M HCl by D-glucose derivatives of dihydropyrido [2,3-d:6,5-d′] dipyrimidine-2, 4, 6, 8(1H,3H, 5H,7H)-tetraone

    PubMed Central

    Verma, Chandrabhan; Quraishi, M. A.; Kluza, K.; Makowska-Janusik, M.; Olasunkanmi, Lukman O.; Ebenso, Eno E.

    2017-01-01

    D-glucose derivatives of dihydropyrido-[2,3-d:6,5-d′]-dipyrimidine-2, 4, 6, 8(1H,3H, 5H,7H)-tetraone (GPHs) have been synthesized and investigated as corrosion inhibitors for mild steel in 1M HCl solution using gravimetric, electrochemical, surface, quantum chemical calculations and Monte Carlo simulations methods. The order of inhibition efficiencies is GPH-3 > GPH-2 > GPH-1. The results further showed that the inhibitor molecules with electron releasing (-OH, -OCH3) substituents exhibit higher efficiency than the parent molecule without any substituents. Polarization study suggests that the studied compounds are mixed-type but exhibited predominantly cathodic inhibitive effect. The adsorption of these compounds on mild steel surface obeyed the Langmuir adsorption isotherm. SEM, EDX and AFM analyses were used to confirm the inhibitive actions of the molecules on mild steel surface. Quantum chemical (QC) calculations and Monte Carlo (MC) simulations studies were undertaken to further corroborate the experimental results. PMID:28317849

  14. Corrosion inhibition of mild steel in 1M HCl by D-glucose derivatives of dihydropyrido [2,3-d:6,5-d‧] dipyrimidine-2, 4, 6, 8(1H,3H, 5H,7H)-tetraone

    NASA Astrophysics Data System (ADS)

    Verma, Chandrabhan; Quraishi, M. A.; Kluza, K.; Makowska-Janusik, M.; Olasunkanmi, Lukman O.; Ebenso, Eno E.

    2017-03-01

    D-glucose derivatives of dihydropyrido-[2,3-d:6,5-d‧]-dipyrimidine-2, 4, 6, 8(1H,3H, 5H,7H)-tetraone (GPHs) have been synthesized and investigated as corrosion inhibitors for mild steel in 1M HCl solution using gravimetric, electrochemical, surface, quantum chemical calculations and Monte Carlo simulations methods. The order of inhibition efficiencies is GPH-3 > GPH-2 > GPH-1. The results further showed that the inhibitor molecules with electron releasing (-OH, -OCH3) substituents exhibit higher efficiency than the parent molecule without any substituents. Polarization study suggests that the studied compounds are mixed-type but exhibited predominantly cathodic inhibitive effect. The adsorption of these compounds on mild steel surface obeyed the Langmuir adsorption isotherm. SEM, EDX and AFM analyses were used to confirm the inhibitive actions of the molecules on mild steel surface. Quantum chemical (QC) calculations and Monte Carlo (MC) simulations studies were undertaken to further corroborate the experimental results.

  15. Growth hormone releasing hexapeptide (GHRP-6) activates the inositol (1,4,5)-trisphosphate/diacylglycerol pathway in rat anterior pituitary cells.

    PubMed

    Mau, S E; Witt, M R; Bjerrum, O J; Saermark, T; Vilhardt, H

    1995-01-01

    Growth hormone-releasing hexapeptide (GHRP-6) is known to stimulate secretion of growth hormone (GH) in vivo and in vitro in a variety of species. However, the cellular effects of GHRP-6 remain largely unknown. We have tested the influence of GHRP-6 on the inositol phospholipid second messenger system in cultured anterior pituitary cells. Cultured pituitary cells responded upon challenge with GHRP-6 with a dose-dependent release of GH. Moreover, incubation of GHRP-6 with pituitary cell cultures labelled with myo-[3H]inositol resulted in a dose-dependent rise in [3H]inositol phosphates. Brief stimulation of pituitary cells with GHRP-6 increased phosphorylation of MBP4-14, a specific protein kinase C substrate, when incubated with the cytosol- or plasma membrane fraction from the stimulated cells. Furthermore, introduction of MBP4-14 into the cytosol in digitonin permeabilized pituitary cells caused increased phosphorylation of this substrate. GHRP-6 induced a rise in intracellular Ca2+ in individual somatotrophs loaded with the Ca2+ indicator, Fura-2. Preincubation (3 min) with somatostatin (SRIF) diminished the Ca2+ spike elicited by GHRP-6, while no effect of SRIF was observed when added simultaneously with GHRP-6. These results indicate that GHRP-6-stimulated GH-secretion involves the diacylglycerol/inositol(1,4,5)trisphosphate pathway with a resulting rise in cytosolic Ca2+.

  16. (N-pyrrolyl)B(C6F5)2--a new organometallic Lewis acid for the generation of group 4 metallocene cation complexes.

    PubMed

    Kehr, G; Fröhlich, R; Wibbeling, B; Erker, G

    2000-01-01

    Treatment of the (C6F5)2BF x OEt2 (3) complex with N-pyrrolyl lithium gives bis(pentafluorophenyl)(N-pyrrolyl)borane (2), a strong organometallic Lewis acid, which was characterized by X-ray diffraction (B-N bond length: 1.401(5) A). It exhibits a columnar superstructure in the crystal and contains pi-stacks of pyrrolyl units. Compound 2 readily abstracts alkyl anions from a variety of alkyl Group 4 metallocene-type complexes and leads to the clean formation of the respective metallocene ions or ion pairs. For example, the treatment of Cp3ZrCH3 (9) with 2 transfers a methyl anion to yield the ion pair [Cp3Zr]+[(C4H4N)B(CH3)(C6F5)2]- (12). The X-ray crystal structure analysis of 12 shows a close contact between zirconium and the pyrrolyl-beta-carbon (2.641(2) A). The borane 2 adds to (butadiene)zirconocene (13) to yield the betaine system [Cp2Zr]+[(C4H6)B- (NC4H4)(C6F)2]- (15). Complex 15 contains a distorted eta3-allyl moiety inside the metallacyclic framework and it features an internal Zr+...(pyrrolyl)B- ion pair interaction with a Zr...pyrrolyl-alphacarbon separation of 2.723(3) A (determined by X-ray diffraction). From the dynamic NMR spectra of 15 the bond strength of the internal ion pair interaction was estimated to be deltaGdiss (223 K) approximately = to15 kcalmol(-1). Treatment of dimethylzirconocene (16) with 2 yields the metallocene borate salt [Cp2ZrCH3]+[(C4H4N)B(CH3)(C6F5)2]- (17), which is an active catalyst for the polymerization of ethene.

  17. Modeling, Synthesis and Biological Evaluation of Potential Retinoid-X-Receptor (RXR) Selective Agonists: Novel Analogs of 4-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethynyl]benzoic Acid (Bexarotene) and (E)-3-(3-(1,2,3,4-tetrahydro-1,1,4,4,6-pentamethylnaphthalen-7-yl)-4-hydroxyphenyl)acrylic acid (CD3254)

    PubMed Central

    Jurutka, Peter W.; Kaneko, Ichiro; Yang, Joanna; Bhogal, Jaskaran S.; Swierski, Johnathon C.; Tabacaru, Christa R.; Montano, Luis A.; Huynh, Chanh C.; Jama, Rabia A.; Mahelona, Ryan D.; Sarnowski, Joseph T.; Marcus, Lisa M.; Quezada, Alexis; Lemming, Brittney; Tedesco, Maria A.; Fischer, Audra J.; Mohamed, Said A.; Ziller, Joseph W.; Ma, Ning; Gray, Geoffrey M.; van der Vaart, Arjan; Marshall, Pamela A.; Wagner, Carl E.

    2014-01-01

    Three unreported analogs of 4-[1-(3,5,5,8,8-pentamethyl-5-6-7-8-tetrahydro-2-naphthyl)ethynyl]benzoic acid (1), otherwise known as bexarotene, as well as four novel analogs of (E)-3-(3-(1,2,3,4-tetrahydro-1,1,4,4,6-pentamethylnaphthalen-7-yl)-4-hydroxyphenyl)acrylic acid (CD3254) are described, and evaluated for their retinoid-X-receptor (RXR)-selective agonism. Compound 1 has FDA approval as a treatment for cutaneous T-cell lymphoma (CTCL); though, treatment with 1 can elicit side-effects by disrupting other RXR-heterodimer receptor pathways. Of the 7 modeled novel compounds, all analogs stimulate RXR-regulated transcription in mammalian-2-hybrid and RXRE-mediated assays, possess comparable or elevated biological activity based on EC50 profiles, and retain similar or improved apoptotic activity in CTCL assays compared to 1. All novel compounds demonstrate selectivity for RXR and minimal crossover onto the retinoic-acid-receptor (RAR) compared to all-trans-retinoic acid, with select analogs also reducing inhibition of other RXR-dependent pathways (e.g., VDR-RXR). Our results demonstrate that further improvements in biological potency and selectivity of bexarotene can be achieved through rational drug design. PMID:24180745

  18. New aminating reagents forthe synthesis of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB) and other insensitive energetic materials

    SciTech Connect

    Pagoria, P.F.; Mitchell, A.R.; Schmidt, R.D.

    1995-09-19

    We are investigating the amination of electrophilic aromatic systems through the use of Vicarious Nucleophilic Substitution (VNS) chemistry. This research has led to a new synthesis of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) and 1,3-diamino-2,4,6-trinitrobenzene (DATB) which uses 2,4,6-trinitroaniline (picramide) or 1,3,5-trinitrobenzene as starting materials. We also describe the development of a new class of VNS aminating reagents based on quarternary hydrazinium halides. 1,1,1-Trimethylhydrazinium iodide (TMHI), available from the methylation of the surplus propellant uns-dimethylhydrazine (UDMH), was used in a new synthesis of TATB. The advantages, scope and limitations of the VNS approach to the synthesis of TATB and other amino-substituted nitroarenes are discussed.

  19. Fatigue and Microstructural Properties of Quenched Ti-6Al-4V. A Crystallographic Study of Fatigue Damage in Titanium. Corrosion and Corrosion-Fatigue Behavior of Ti-4.5Al-5Mo-1.5Cr (Corona 5) and Ti-6Al-4V.

    DTIC Science & Technology

    1980-09-01

    1805°F± 25°F) Alloy 2: The alloy Ti-6A£-4V was provided by the Naval Ship Research and Development Lab , Annapolis, MD (Heat No. 304171-06) as 3.18 cm...identified by the technique of selected area diffration . The morphology of the martensite was observed in the dark field image of Figure 10 taken of a...George Yoder of The Naval Research Lab were of considerable help during the progress of this work. A- 25 REFERENCES 1. R. C. Steele and A. J. McEvily

  20. Acute Dermal Toxicity Potential of (E)-1,2,3,4-Tetrahydro-6-Methyl-1-(2-Methyl-1-Oxo-2-Butenyl) Quinoline (CHR 5) in Rabbits.

    DTIC Science & Technology

    1983-06-01

    typical of bacterial infection and the liver lesions were compatible with those caused by Eimeria stiedae , a protozoan parasite that frequently infects...quinoline (CHR 5) IN RABBITS LAWRENCE MULLEN, BS, SP4 MARTHA A. HANES, DVM, CPT VC and PAUL MELLICK, DVM, PhD, LTC VC TOXICOLOGY GROUP, DIVISION OF...I = ඛ 08 22 058 4. Acute Dermal Toxicity Potential of (E)-1,2,3,4-Tetrahydro-6-Methyl- 1-(2-Methyl-l-Oxo-2-Butenyl) Quinoline (CHR5) in Rabbits

  1. Effects of excess oxygen on the 4.5-6.3 eV absorption spectra of oxygen-rich high purity silica

    NASA Astrophysics Data System (ADS)

    Magruder, R. H.; Robinson, S. J.

    2016-05-01

    Type III silica samples were implanted with O using a multi-energy process that produced a layer of constant concentration to within ±5% beginning ∼80 nm from the surface and extending to ∼640 nm below the surfaces of the samples. The concentrations of excess oxygen in the layer ranged from 0.035 to ∼2.1at.%. In these samples we show that E‧ centers and NBOHCs, as well as the normal cadre of ODC (II) centers, were suppressed, and the optical absorption from 4.7 to 6.4 eV was primarily due to oxygen excess defects. Using Gaussian fitting techniques to examine the optical difference spectra, we have been able to identify four defect centers that are related to excess oxygen defect bands at 4.76 eV, 5.42 eV, 5.75 eV and 6.25 eV.

  2. First-principles studies of complex hydride YMn2H6 and its synthesis from metal hydride YMn2H4.5

    NASA Astrophysics Data System (ADS)

    Matsuo, Motoaki; Miwa, Kazutoshi; Semboshi, Satoshi; Li, Hai-Wen; Kano, Mika; Orimo, Shin-ichi

    2011-05-01

    First-principles calculations were performed for a complex hydride YMn2H6 to investigate its electronic structure and thermodynamic stability. The results indicated that an Y atom and one of two Mn atoms were ionized as Y3+ and Mn2+, respectively, and another Mn atom bound covalently to H atoms to form a [MnH6]5- complex anion. Based on the enthalpy change of -65 kJ/mol estimated from the calculation, we experimentally verified a possible low-pressure synthesis of YMn2H6 from a metal hydride YMn2H4.5. X-ray diffractometry confirmed the formation of YMn2H6 after hydrogenation below 5 MPa, much lower than the previously reported value of 170 MPa.

  3. 4-Phenyl-9,12,15-trioxa-1,5,6,18-tetra­azatetra­cyclo­[16.6.1.02,6.019,24]penta­conta-2,4,19,21,23-pentaen-25-one

    PubMed Central

    Ghomsi, Joseph Nathan; Ahabchane, Noureddine Hamou; Bouhfid, Rachid; Essassi, El Mokhtar; Ng, Seik Weng

    2009-01-01

    The title compound, C24H26N4O4, is a diaza-crown ether encompassing linked phenylpyrazolyl and benzimidazole units that contribute five atoms to the 16-atom ring. The two planar phenylpyrazolyl and benzimidazole units are aligned at an angle of 66.4 (1)°. The carbonyl O atom of the benzimidazole unit is directed away from the middle of the ring. PMID:21577943

  4. Synthesis, NMR, FT-IR, X-ray structural characterization, DFT analysis and isomerism aspects of 5-(2,6-dichlorobenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione

    NASA Astrophysics Data System (ADS)

    Barakat, Assem; Al-Najjar, Hany J.; Al-Majid, Abdullah Mohammed; Soliman, Saied M.; Mabkhot, Yahia Nasser; Shaik, Mohammed Rafi; Ghabbour, Hazem A.; Fun, Hoong-Kun

    2015-08-01

    The synthesis and spectral characterization of the 5-(2,6-dichlorobenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione;3 was reported. The solid state molecular structure of 3 was studied using X-ray crystallography. The relative stabilities of the seven possible isomers of 3 were calculated by DFT/B3LYP method using 6-311G(d,p) basis set. The calculated total energies and thermodynamic parameters were used to predict the relative stabilities of these isomers. The effect of solvent polarity on the relative stability of these isomers was studied at the same level of theory using PCM. It was found that the keto form, (T0), is the most stable isomer both in the gaseous state and solution. In solution, the calculated total energies of all isomers are decreased indicating that all isomers are stabilized by the solvent effect. The vibrational spectra of the most stable isomer, 3(T0) are calculated using the same level of theory and the results are compared with the experimentally measured FTIR spectra. Good correlation was obtained between the experimental and calculated vibrational frequencies (R2 = 0.9992). The electronic spectra of 3(T0) in gas phase as well as in solutions were calculated using the TD-DFT method. All the predicted electronic transitions showed very little spectral shifts and increase in the intensity of absorption due to solvent effect. Also the 1H- and 13C-NMR chemical shifts of the stable isomer were calculated and the results were correlated with the experimental data. Good correlations between the experimental and calculated chemical shifts were obtained.

  5. Synthesis, NMR, FT-IR, X-ray structural characterization, DFT analysis and isomerism aspects of 5-(2,6-dichlorobenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione.

    PubMed

    Barakat, Assem; Al-Najjar, Hany J; Al-Majid, Abdullah Mohammed; Soliman, Saied M; Mabkhot, Yahia Nasser; Shaik, Mohammed Rafi; Ghabbour, Hazem A; Fun, Hoong-Kun

    2015-08-05

    The synthesis and spectral characterization of the 5-(2,6-dichlorobenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione;3 was reported. The solid state molecular structure of 3 was studied using X-ray crystallography. The relative stabilities of the seven possible isomers of 3 were calculated by DFT/B3LYP method using 6-311 G(d,p) basis set. The calculated total energies and thermodynamic parameters were used to predict the relative stabilities of these isomers. The effect of solvent polarity on the relative stability of these isomers was studied at the same level of theory using PCM. It was found that the keto form, (T0), is the most stable isomer both in the gaseous state and solution. In solution, the calculated total energies of all isomers are decreased indicating that all isomers are stabilized by the solvent effect. The vibrational spectra of the most stable isomer, 3(T0) are calculated using the same level of theory and the results are compared with the experimentally measured FTIR spectra. Good correlation was obtained between the experimental and calculated vibrational frequencies (R(2)=0.9992). The electronic spectra of 3(T0) in gas phase as well as in solutions were calculated using the TD-DFT method. All the predicted electronic transitions showed very little spectral shifts and increase in the intensity of absorption due to solvent effect. Also the (1)H- and (13)C-NMR chemical shifts of the stable isomer were calculated and the results were correlated with the experimental data. Good correlations between the experimental and calculated chemical shifts were obtained.

  6. Relationships between Reading Achievement and Leisure-Time Reading in Grades 3, 4, 5, and 6: A Longitudinal Study in the Netherlands.

    ERIC Educational Resources Information Center

    Otter, Martha E.; And Others

    A longitudinal study investigated the effects of leisure time reading (reading at home for pleasure or fun) on pupils' reading achievement in school. Subjects, 736 students in grades 3, 4, 5, and 6 in 30 schools located throughout the Netherlands, had their reading achievement determined five times: at the beginning and end of grade 3 and at the…

  7. A convenient route to symmetrically and unsymmetrically substituted 3,5-diaryl-2,4,6-trimethylpyridines via Suzuki–Miyaura cross-coupling reaction

    PubMed Central

    Szawkało, Joanna; Czarnocki, Zbigniew

    2016-01-01

    Summary A series of differently substituted 3,5-diaryl-2,4,6-trimethylpyridines were prepared and characterized using the Suzuki–Miyaura coupling reaction with accordingly selected bromo-derivatives and arylboronic acids. The reaction conditions were carefully optimized allowing high yield of isolated products and also the construction of unsymmetrically substituted diarylpyridines, difficult to access by other methods. PMID:27340474

  8. Controllable two-scale network architecture and enhanced mechanical properties of (Ti5Si3+TiBw)/Ti6Al4V composites

    PubMed Central

    Jiao, Y.; Huang, L. J.; Duan, T. B.; Wei, S. L.; Kaveendran, B.; Geng, L.

    2016-01-01

    Novel Ti6Al4V alloy matrix composites with a controllable two-scale network architecture were successfully fabricated by reaction hot pressing (RHP). TiB whiskers (TiBw) were in-situ synthesized around the Ti6Al4V matrix particles, and formed the first-scale network structure (FSNS). Ti5Si3 needles (Ti5Si3) precipitated in the β phase around the equiaxed α phase, and formed the secondary-scale network structure (SSNS). This resulted in increased deformation compatibility accompanied with enhanced mechanical properties. Apart from the reinforcement distribution and the volume fraction, the ratio between Ti5Si3 and TiBw fraction were controlled. The prepared (Ti5Si3 + TiBw)/Ti6Al4V composites showed higher tensile strength and ductility than the composites with a one-scale microstructure, and superior wear resistance over the Ti6Al4V alloy under dry sliding wear conditions at room temperature. PMID:27622992

  9. 40 CFR 721.9730 - 1,3,5-Triazin-2-amine, 4-di-meth-yl-a-mino-6-substituted-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9730 1,3,5-Triazin-2-amine, 4-di-meth-yl-a-mino-6-substituted-. Link to an amendment published at 79 FR 34638, June 18, 2014. (a) Chemical substance...

  10. A σ(1) receptor pharmacophore derived from a series of N-substituted 4-azahexacyclo[5.4.1.0(2,6).0(3,10).0(5,9).0(8,11)]dodecan-3-ols (AHDs).

    PubMed

    Banister, Samuel D; Manoli, Miral; Doddareddy, Munikumar Reddy; Hibbs, David E; Kassiou, Michael

    2012-10-01

    A library of N-substituted 4-azahexacyclo[5.4.1.0(2,6).0(3,10).0(5,9).0(8,11)]dodecan-3-ols (AHDs) was synthesized and subjected to competition binding assays at σ(1) and σ(2) receptors, as well as off-target screening of representative members at 44 other common central nervous system (CNS) receptors, transporters, and ion channels. Excluding 3 low affinity analogs, 31 ligands demonstrated nanomolar K(i) values for either σ receptor subtype. Several selective σ(1) and σ(2) ligands were discovered, with selectivities of up to 29.6 times for σ(1) and 52.4 times for σ(2), as well as several high affinity, subtype non-selective ligands. The diversity of structures and σ(1) affinities of the ligands allowed the generation of a σ(1) receptor pharmacophore that will enable the rational design of increasingly selective and potent σ(1) ligands for probing σ(1) receptor function.

  11. [μ-2,8-Dimethyl-1,4,5,6,7,10,11,12-octa­hydro­diimidazo[4,5-h;4′,5′-c][1,6]diaze­cine-5,11-diacetato]bis­[diaqua­nitrato­copper(II)] trihydrate

    PubMed Central

    Luna-Ramírez, Karen S.; Bernès, Sylvain; Gasque, Laura

    2008-01-01

    The title compound, [Cu2(C16H20N6O4)(NO3)2(H2O)4]·3H2O, crystallizes with two dinuclear CuII complex mol­ecules, each lying on an inversion center, and six solvent water mol­ecules per unit cell. The central 1,6-diazecine ring adopts the common chair conformation invariably found in the family of complexes bearing such ligands. The CuII atoms have an octa­hedral geometry, with a very strong tetra­gonal distortion due to the Jahn–Teller effect. Axial sites are occupied by a nitrate ion and a water mol­ecule. The Cu⋯Cu separations [7.3580 (9) and 7.3341 (9) Å] are compatible with a potential catecholase activity. Neighboring mol­ecules in the crystal structure are connected via O—H⋯O hydrogen bonds formed by water mol­ecules and carboxyl­ate O atoms. N—H⋯O hydrogen bonds are also present. PMID:21201593

  12. Enhanced glutathione S-transferase expression in 2-hydroxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine-resistant IEC-18 cells.

    PubMed

    Teubner, W; Fuchs, J I; Steinberg, P

    2007-05-01

    In the present study we show that repeated exposure of the rat intestinal epithelial cell line IEC-18 to 2-hydroxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine (N-OH-PhIP), from a toxicological point of view the most relevant phase-1 metabolite of 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP, the main heterocyclic aromatic amine present in processed meat), led to the selection of N-OH-PhIP-resistant IEC-18 cells. This phenomenon was accompanied by a fivefold increase in total glutathione S-transferase (GST) activity, measured with the broad-spectrum substrate 1-chloro-2,4-dinitrobenzene, in the N-OH-PhIP-resistant IEC-18 cells. Furthermore, a Western blotting analysis revealed that the expression of GST subunits A1, A3, A4, M1 and P1 was enhanced in the N-OH-PhIP-resistant IEC-18 cells.

  13. Inframolecular acid–base and coordination properties towards Na+ and Mg2+ of myo-inositol 1,3,4,5,6-pentakisphosphate: a structural approach to biologically relevant species† †Electronic supplementary information (ESI) available: Application of the Cluster Expansion Method (Table S1); 31P NMR spectra (Fig. S1); Structural details of Ins(1,3,4,5,6)P 5–Mg2+ interaction (Fig. S2); Comparative fit of alternative chemical models for the Ins(1,3,4,5,6)P 5–Na+ system (Fig. S3). See DOI: 10.1039/c2dt31807e Click here for additional data file.

    PubMed Central

    Torres, Julia; Macho, Israel; Gómez, Kerman; Godage, Himali Y.; Riley, Andrew M.; Potter, Barry V. L.; González, Gabriel; Kremer, Carlos

    2013-01-01

    The myo-inositol phosphates (InsPs) are specific signalling metabolites ubiquitous in eukaryotic cells. Although Ins(1,3,4,5,6)P 5 is the second most abundant member of the InsPs family, its certain biological roles are far from being elucidated, in part due to the large number of species formed by Ins(1,3,4,5,6)P 5 in the presence of metal ions. In light of this, we have strived in the past to make a complete and at the same time “biological-user-friendly” description of the Ins(1,3,4,5,6)P 5 chemistry with mono and multivalent cations. In this work we expand these studies focusing on the inframolecular aspects of its protonation equilibria and the microscopic details of its coordination behaviour towards biologically relevant metal ions. We present here a systematic study of the Ins(1,3,4,5,6)P 5 intrinsic acid–base processes, in a non-interacting medium, and over a wide pH range, analyzing the 31P NMR curves by means of a model based on the Cluster Expansion Method. In addition, we have used a computational approach to analyse the energetic and structural features of the protonation and conformational changes of Ins(1,3,4,5,6)P 5, and how they are influenced by the presence of two physiologically relevant cations, Na+ and Mg2+. PMID:23183928

  14. CryoEM structure of the yeast U4/U6.U5 tri-snRNP at 3.7 Å resolution

    PubMed Central

    Bai, Xiao-chen; Oubridge, Chris; Newman, Andrew J.; Scheres, Sjors H. W.; Nagai, Kiyoshi

    2016-01-01

    U4/U6.U5 tri-snRNP represents a substantial part of the spliceosome before activation. A cryoEM structure of Saccharomyces cerevisiae U4/U6.U5 tri-snRNP at 3.7Å resolution led to an essentially complete atomic model comprising 30 proteins plus U4/U6 and U5 snRNAs. The structure reveals striking interweaving interactions of the protein and RNA components including extended polypeptides penetrating into subunit interfaces. The invariant ACAGAGA sequence of U6 snRNA, which base-pairs with the 5′-splice site during catalytic activation, forms a hairpin stabilised by Dib1 and Prp8 while the adjacent nucleotides interact with the exon binding loop 1 of U5 snRNA. Snu114 harbours GTP but its putative catalytic histidine is held away from the γ-phosphate by hydrogen bonding to a tyrosine in Prp8’s N-terminal domain. Mutation of this histidine to alanine has no detectable effect on yeast growth. The structure provides important new insights into the spliceosome activation process leading to the formation of the catalytic centre. PMID:26829225

  15. Synthesis and Application of 1,3,4,5,7,8-Hexafluorotetracyanonaphthoquinodimethane (F6-TNAP): A Conductivity Dopant for Organic Light-Emitting Devices

    SciTech Connect

    Koech, Phillip K.; Padmaperuma, Asanga B.; Wang, Liang; Swensen, James S.; Polikarpov, Evgueni; Darsell, Jens T.; Rainbolt, James E.; Gaspar, Daniel J.

    2010-07-13

    We report the synthesis, photophysical and organic light-emitting device (OLED) properties of an organic molecular p-dopant 1,3,4,5,7,8-hexafluorotetracyanonaphthoquinodimethane (F6-TNAP). F6-TNAP was obtained in a three step 2 pot synthesis from commercially available octafluoronaphthalene. Doping effect of F6-TNAP was evaluated using films of 1-5% F6-TNAP with N,N'-di-1-naphthyl-N,N'-diphenyl-1,1'-biphenyl-4,4'diamineα-NPD) co-evaporated on quartz. UV-vis analysis of these films showed an absorption peak at 950 nm corresponding to the charge transfer complex resulting from electron transfer from α-NPD to F6-TNAP. Hole only devices using α-NPD as the hole transport layer (HTL) doped with F6-TNAP show greater than 2V decrease in operating voltage compared to the undoped device. A decrease in operating voltage was also demonstrated in blue OLED devices using F6-TNAP doped HTL, with a slight decrease in external quantum efficiency (EQE), thus resulting in a net improvement in power efficiency.

  16. DFT studies on a high-energy density cage compound 1, 3, 5, 7, 9, 11-hexo(N(CH3)NO2)-2, 4, 6, 8, 10, 12-hexaazatetracyclo[5, 5, 0, 0, 0] dodecane

    NASA Astrophysics Data System (ADS)

    Li, Xiao-Hong; Yong, Yong-Liang; Zhang, Xian-Zhou

    2014-04-01

    The infrared and Raman spectra, heat of formation (HOF) and thermodynamic properties were investigated by B3LYP/6-31G** method for a new designed polynitro cage compound 1,3,5,7,9,11-hexo(N(CH3)NO2)-2,4,6,8,10,12-hexaazatetracyclo[5,5,0,0,0]dodecane. The detonation velocity (D) and pressure (P) were predicted by the Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The bond dissociation energies and bond orders for the weakest bonds were analysed to investigate the thermal stability of the title compound. The computational result shows that the detonation velocity and pressure of the title compound are superior to those of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), but inferior to those of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) and hexanitrohexaazaisowurtzitane (HNIW). And the analysis of thermal stability shows that the first step of pyrolysis is the rupture of the N7-NO2 bond. The crystal structure obtained by molecular mechanics belongs to the P21 space group, with the lattice parameters Z = 2, a = 11.8246 Å, b = 10.4632 Å, c = 15.9713 Å, ρ = 1.98 g cm-3.

  17. Excited states of selected hydrazo-compounds on the example of 5-nitro-2-(2-phenylhydrazinyl)pyridine and its 3-, 4- or 6-methyl isomers

    NASA Astrophysics Data System (ADS)

    Michalski, J.; Kucharska, E.; Sąsiadek, W.; Lorenc, J.; Hanuza, J.

    2016-11-01

    Syntheses of 5-nitro-2-(2-phenylhydrazinyl)pyridine (5-nitro-2-phenylhydrazopyridine), 3-methyl-5-nitro-2-(2-phenylhydrazinyl)pyridine (3-methyl-5-nitro-2-phenylhydrazopyridine), 4-methyl-5-nitro-2-(2-phenylhydrazinyl)pyridine (4-methyl-5-nitro-2-phenylhydrazopyridine) and 6-methyl-5-nitro-2-(2-phenylhydrazinyl)pyridine (6-methyl-5-nitro-2-phenylhydrazo-pyridine) have been described. Electronic absorption and emission spectra of the compounds in the solid state and in various solvents have been measured at room temperature and discussed in terms of DFT quantum chemical calculations. The molecular structures and energy sequences of the singlet and triplet states have been determined in the B3LYP/6-311G(2d,2p) approximations. The Mulliken analysis and non-bonding orbital approach have been used in characterization of the studied compounds. It has been shown that the HOMO-LUMO transition of the studied compounds is observed in the range 23,900 ÷ 29,300 cm-1 and in this excitation the π-electrons of phenyl ring are transferred to nitro group of pyridine ring. In such a transition the hydrazo-bridge should take part as a mediator. The luminescence of the studied hydrazo-compounds is weak, not measureable in the solid state but measureable in solution.

  18. Chemical communication in termites: syn-4,6-dimethylundecan-1-ol as trail-following pheromone, syn-4,6-dimethylundecanal and (5E)-2,6,10-trimethylundeca-5,9-dienal as the respective male and female sex pheromones in Hodotermopsis sjoestedti (Isoptera, Archotermopsidae).

    PubMed

    Lacey, Michael J; Sémon, Etienne; Krasulová, Jana; Sillam-Dussès, David; Robert, Alain; Cornette, Richard; Hoskovec, Michal; Záček, Petr; Valterová, Irena; Bordereau, Christian

    2011-12-01

    The trail-following pheromone and sex pheromones were investigated in the Indomalayan termite Hodotermopsis sjoestedti belonging to the new family Archotermopsidae. Gas chromatography coupled to mass spectrometry (GC-MS) after solid phase microextraction (SPME) of the sternal gland secretion of pseudergates and trail-following bioassays demonstrated that the trail-following pheromone of H. sjoestedti was syn-4,6-dimethylundecan-1-ol, a new chemical structure for termite pheromones. GC-MS after SPME of the sternal gland secretion of alates also allowed the identification of sex-specific compounds. In female alates, the major sex-specific compound was identified as (5E)-2,6,10-trimethylundeca-5,9-dienal, a compound previously identified as the female sex pheromone of the termite Zootermopsis nevadensis. In male alates, the major sex-specific compound was identified as syn-4,6-dimethylundecanal, a homolog of syn-4,6-dimethyldodecanal, which has previously been confirmed as the male sex pheromone of Z. nevadensis. The presence of sex-specific compounds in alates of H. sjoestedti strongly suggests for this termite the presence of sex-specific pairing pheromones which were only known until now in Z. nevadensis. Our results showed therefore a close chemical relationship between the pheromones of the taxa Hodotermopsis and Zootermopsis and, in contrast, a clear difference with the taxa Stolotermes and Porotermes, which is in total agreement with the recent creation of the families Archotermopsidae and Stolotermitidae as a substitute for the former family Termopsidae.

  19. [Cu{sub 4}OCl{sub 6}(DABCO){sub 2}].0.5DABCO.4CH{sub 3}OH ('MFU-5'): Modular synthesis of a zeolite-like metal-organic framework constructed from tetrahedral {l_brace}Cu{sub 4}OCl{sub 6}{r_brace} secondary building units and linear organic linkers

    SciTech Connect

    Liu Yingya; Grzywa, Maciej; Weil, Matthias

    2010-01-15

    A novel metal-organic framework (MOF) based on a tetranuclear copper cluster and a linear organic ligand formulated as [Cu{sub 4}OCl{sub 6}(DABCO){sub 2}].0.5DABCO.4CH{sub 3}OH (denoted as MFU-5, MFU=Metal-Organic Framework, Ulm University; DABCO=1,4-diazabicyclo[2.2.2]octane), was prepared via solvothermal synthesis. In contrast with common MOF synthesis strategies, MFU-5 is assembled from pre-defined molecular secondary building units, i.e. {l_brace}Cu{sub 4}OCl{sub 6}{r_brace} moieties, which become the nodes of the coordination framework. The title compound was characterized by single crystal X-ray diffraction, variable temperature powder diffraction (VT-XRPD), thermal analysis, as well as IR- and UV/Vis spectroscopy. Crystal data for MFU-5: hexagonal, P6/mcc (no. 192), a=25.645(9), c=17.105(11) A, V=9742(8) A{sup 3}, Z=12, 1690 structure factors, R[F{sup 2}>2sigma(F{sup 2})]=0.049. MFU-5 is a 3D metal-organic framework with 1D channels running along the c-axis hosting DABCO and methanol solvent molecules. The framework displays a zeolite-like structure constructed from mso cages, which represents the composite building units in the zeolites SSF, MSO and SZR. Two-fold interpenetration is observed between these building units. TG/DTA-MS and VT-XRPD characterization reveal a stepwise release of methanol and DABCO molecules upon heating, eventually resulting in a structural change into a non-porous material. - Graphical abstract: The metal-organic framework [Cu{sub 4}OCl{sub 6}(DABCO){sub 2}].0.5DABCO.4CH{sub 3}OH (MFU-5) is constructed from a molecular precursor containing {l_brace}Cu{sub 4}OCl{sub 6}{r_brace} secondary building units which become cross-linked into a 3D zeolite-type network with hexagonal symmetry by linear DABCO ligands (DABCO=1,4-diazabicyclo[2.2.2]octane).

  20. Ring-expansion synthesis and crystal structure of dimethyl 4-ethyl-1,4,5,6,7,8-hexa­hydro­azonino[5,6-b]indole-2,3-di­carboxyl­ate

    PubMed Central

    Nguyen, Van Tuyen; Sorokina, Elena A.; Listratova, Anna V.; Voskressensky, Leonid G.; Lobanov, Nikolai N.; Dorovatovskii, Pavel V.

    2017-01-01

    The title compound, C20H24N2O4, is the product of a ring-expansion reaction from a seven-membered hexa­hydro­azepine to a nine-membered azonine. The azonine ring of the mol­ecule adopts a chair–boat conformation. In the crystal, mol­ecules are linked by bifurcated N—H⋯(O,O) hydrogen bonds, generating [010] zigzag chains. The title compound shows inhibitory activity against acetyl­cholinesterase and butyrylcholinesterase, and might be considered as a candidate for the design of new types of anti-Alzheimer’s drugs. PMID:28316803

  1. Theoretical vibrations of carbon chains C3, C4, C5, C6, C7, C8, and C9

    NASA Technical Reports Server (NTRS)

    Kurtz, Joe; Adamowicz, Ludwik

    1991-01-01

    The MBPT (2) procedure with the 6-31g (asterisk) basis set was used to study nearly linear carbon chains. The theoretical vibrational frequencies of the molecules C3 through C9 are presented and, for C3 through C6, compared to experimental stretching frequencies and their (C-13)/(C-12) isotopomers. Predictions for C7, C8, and C9 stretching frequencies are calculated by directly scaling the theoretical frequencies with factors derived from experimental-to-theoretical ratios known for the smaller molecules.

  2. Novel 2-phenyl-4,5,6,7-tetrahydro[b]benzothiophene analogues as selective COX-2 inhibitors: Design, synthesis, anti-inflammatory evaluation, and molecular docking studies.

    PubMed

    Khatri, Chetan K; Indalkar, Krishna S; Patil, Chandragouda R; Goyal, Sameer N; Chaturbhuj, Ganesh U

    2017-04-15

    A series of 2-phenyl-4,5,6,7-tetrahydro[b]benzothiophene derivatives were synthesized and evaluated for in vitro COX inhibitory potential. Within the series, compounds 4a, 4j, 4k, and 4q were identified as potential and selective COX-2 inhibitors with COX-2 IC50 in 0.31-1.40µM range; COX-2 selectivity index (SI)=48.8-183.8 range and they showed percent PGE-2 inhibitory activity in the range of 25.4-46.9. Further, compounds 4a, 4j, 4k and 4q displayed potent anti-inflammatory activity with percentage rise in paw volume ranging from 21.1-30.5 at 180min, while celecoxib demonstrated 19.6 percentage rise at the same dose at 180min in carrageenan-induced rat paw edema assay. Cell viability via MTT assay showed no cytotoxicity up to 80µM concentrations. Molecular docking study of potent compounds in the series showed Gscore comparable to celecoxib with similar binding orientation for the COX-2 active site which also corroborates the observed in vitro COX-2 inhibition.

  3. Global emission estimates and radiative impact of C4F10, C5F12, C6F14, C7F16 and C8F18

    NASA Astrophysics Data System (ADS)

    Ivy, D. J.; Rigby, M.; Baasandorj, M.; Burkholder, J. B.; Prinn, R. G.

    2012-08-01

    Global emission estimates based on new atmospheric observations are presented for the acylic high molecular weight perfluorocarbons (PFCs): decafluorobutane (C4F10), dodecafluoropentane (C5F12), tetradecafluorohexane (C6F14), hexadecafluoroheptane (C7F16) and octadecafluorooctane (C8F18). Emissions are estimated using a 3-dimensional chemical transport model and an inverse method that includes a growth constraint on emissions. The observations used in the inversion are based on newly measured archived air samples that cover a 39-yr period, from 1973 to 2011, and include 36 Northern Hemispheric and 46 Southern Hemispheric samples. The derived emission estimates show that global emission rates were largest in the 1980s and 1990s for C4F10 and C5F12, and in the 1990s for C6F14, C7F16 and C8F18. After a subsequent decline, emissions have remained relatively stable, within 20%, for the last 5 yr. Bottom-up emission estimates are available from the Emission Database for Global Atmospheric Research version 4.2 (EDGARv4.2) for C4F10, C5F12, C6F14 and C7F16, and inventories of C4F10, C5F12 and C6F14 are reported to the United Nations' Framework Convention on Climate Change (UNFCCC) by Annex 1 countries that have ratified the Kyoto Protocol. The atmospheric measurement-based emission estimates are 20 times larger than EDGARv4.2 for C4F10 and over three orders of magnitude larger for C5F12 (with 2008 EDGARv4.2 estimates for C5F12 at 9.6 kg yr-1, as compared to 67±53 t yr-1 as derived in this study). The derived emission estimates for C6F14 largely agree with the bottom-up estimates from EDGARv4.2. Moreover, the C7F16 emission estimates are comparable to those of EDGARv4.2 at their peak in the 1990s, albeit significant underestimation for the other time periods. There are no bottom-up emission estimates for C8F18, thus the emission rates reported here are the first for C8F18. The reported inventories for C4F10, C5F12 and C6F14 to UNFCCC are five to ten times lower than those

  4. Experimental and theoretical study of the ion-ion mutual neutralization reactions Ar(+)+SF(n)- (n=6, 5, and 4).

    PubMed

    Bopp, Joseph C; Miller, Thomas M; Viggiano, Albert A; Troe, Jürgen

    2008-08-21

    The ion-ion mutual neutralization reactions Ar(+)+SF(n) (-)-->Ar+SF(n) (n=6, 5, and 4) have been studied in a flowing afterglow-Langmuir probe (FALP) apparatus at 300 K and 1 Torr of He buffer gas. Electron concentrations and product ion fractions were measured, and neutralization rate constants of 4.0 x 10(-8), 3.8 x 10(-8), and 4 x 10(-8) cm(3) s(-1) for SF(6) (-), SF(5) (-), and SF(4) (-), respectively, were derived, with uncertainties of +/-25% (+/-35% for SF(4) (-)). During the neutralization process, excited neutrals are generated that are able to dissociate to neutral fragments. In the case of SF(6), the formation of SF(5) and SF(4), and similarly in the case of SF(5), the formation of SF(4) and SF(3) were observed and quantified. The mechanism of primary and secondary reaction was analyzed in detail, and rate constants for the dissociative electron attachments e(-)+SF(5)-->F(-)+SF(4) (k=3 x 10(-9) cm(3) s(-1),+/-40%) and e(-)+SF(3)-->F(-)+SF(2) (k=2 x 10(-8) cm(3) s(-1),+400%,-75%) were also derived. The experimental ion-ion neutralization rate constants were found to be in good agreement with estimates from an optimum two-state double-passage Landau-Zener model. It was also found that energy partitioning in the neutralization is related to the extent of electronic excitation of Ar generated by the electron transfer processes.

  5. Experimental and theoretical study of the ion-ion mutual neutralization reactions Ar{sup +}+SF{sub n}{sup -} (n=6, 5, and 4)

    SciTech Connect

    Bopp, Joseph C.; Miller, Thomas M.; Viggiano, Albert A.; Troe, Juergen

    2008-08-21

    The ion-ion mutual neutralization reactions Ar{sup +}+SF{sub n}{sup -}{yields}Ar+SF{sub n} (n=6, 5, and 4) have been studied in a flowing afterglow-Langmuir probe (FALP) apparatus at 300 K and 1 Torr of He buffer gas. Electron concentrations and product ion fractions were measured, and neutralization rate constants of 4.0x10{sup -8}, 3.8x10{sup -8}, and 4x10{sup -8} cm{sup 3} s{sup -1} for SF{sub 6}{sup -}, SF{sub 5}{sup -}, and SF{sub 4}{sup -}, respectively, were derived, with uncertainties of {+-}25% ({+-}35% for SF{sub 4}{sup -}). During the neutralization process, excited neutrals are generated that are able to dissociate to neutral fragments. In the case of SF{sub 6}, the formation of SF{sub 5} and SF{sub 4}, and similarly in the case of SF{sub 5}, the formation of SF{sub 4} and SF{sub 3} were observed and quantified. The mechanism of primary and secondary reaction was analyzed in detail, and rate constants for the dissociative electron attachments e{sup -}+SF{sub 5}{yields}F{sup -}+SF{sub 4} (k=3x10{sup -9} cm{sup 3} s{sup -1},{+-}40%) and e{sup -}+SF{sub 3}{yields}F{sup -}+SF{sub 2} (k=2x10{sup -8} cm{sup 3} s{sup -1},+400%,-75%) were also derived. The experimental ion-ion neutralization rate constants were found to be in good agreement with estimates from an optimum two-state double-passage Landau-Zener model. It was also found that energy partitioning in the neutralization is related to the extent of electronic excitation of Ar generated by the electron transfer processes.

  6. 40 CFR 721.8965 - 1H-Pyrole-2, 5-dione, 1-(2,4,6-tribromophenyl)-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... dewatering step during polymerization of acrylonitrile/butadiene/styrene), and (g)(5). (iii) Industrial... apply to releases of the PMN substance during the dewatering step of the polymerization reactions...

  7. Guides in Construction and Manufacturing for Elementary School Industrial Arts. K-2; 3-4; 5-6.

    ERIC Educational Resources Information Center

    Ohio State Univ., Columbus.

    This series of three guides was developed by 25 participants in the institute. One hundred and eight industrial arts lesson plans for grades K-6 are included in these guides for construction and for manufacturing intended to reflect the contemporary industrial and technological society in which young children live. Some typical construction…

  8. Ethyl 4-(5-bromo-2-hy-droxy-phen-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

    PubMed

    Kurbanova, Malahat M; Huseynov, Elnur Z; Gurbanov, Atash V; Maharramov, Abel M; Kia, Reza

    2013-04-01

    In the title compound, C21H24BrNO4, the dihedral angle between the heterocyclic ring and the pendant aromatic ring is 80.20 (13)°. The hexahydroquinone [i.e. the one with the C=O group] ring adopts a sofa conformation. An intra-molecular O-H⋯O hydrogen bond generates an S(6) ring motif. The ethyl group is disordered over two sets of sites with a refined site occupancy ratio of 0.633 (10):0.366 (10). In the crystal, mol-ecules are linked by N-H⋯O inter-actions, forming chains parallel to [101]. There are no significant C-H⋯π or π-π inter-actions in the crystal structure.

  9. Crystal structure of 6-hy-droxy-5-(2-meth-oxy-phenoxy)-2,2'-bipyrimidin-4(3H)-one.

    PubMed

    Sagar, Belakavadi K; Yathirajan, Hemmige S; Jasinski, Jerry P; Glidewell, Christopher

    2016-07-01

    In the title compound, C15H12N4O4, the dihedral angle between the heterocyclic rings is 12.60 (8)°, and that between the benzene ring and the adjacent heterocyclic ring is 85.14 (6)°. In the crystal, a combination of N-H⋯O and O-H⋯O hydrogen bonds link mol-ecules related by a glide plane into a C(5) C(6)[R (2) 2(9)] chain of rings, which is a distinctly different packing motif to those observed in hydrated modifications of this compound.

  10. Paramagnetic properties of triple molybdates CsNa5M3(MoO4)6 (M = Ni, Co, Mn)

    NASA Astrophysics Data System (ADS)

    Shkerin, S. N.; Uporov, S. A.; Yudin, V. N.; Solodovnikov, S. F.; Zolotova, E. S.; Tolkacheva, A. S.

    2016-11-01

    The static magnetization of CsNa5M3(MoO4)6 single phase molybdates, where M = Co, Ni, and Mn, is measured at 4-300 K in magnetic fields of up to 20 kOe. It is shown that the materials are paramagnetic. Magnetization as a function of temperature is described using the Curie-Weiss law. The intrinsic magnetic moments of the phases are found to be 9.759 (Co), 6.958 (Ni), and 12.203 Bohr magnetons for manganese molybdates. It is concluded that the charge state of Co, Ni, and Mn cations in the compounds is +2.

  11. Experimental and theoretical study of the enthalpy of formation of 3,6-diphenyl-1,2,4,5-tetroxane molecule.

    PubMed

    Jorge, N L; Leiva, L C A; Castellanos, M G; Gómez Vara, M E; Cafferata, L F R; Castro, E A

    2002-02-15

    We report the results obtained for the experimental determination and the theoretical calculation of the enthalpy of formation of 3,6-diphenyl-1,2,4,5-tetroxane molecule. The experimental work was performed using a macrocalorimeter to measure the combustion heat, and the sublimation enthalpy was determined via the measurement of the vapor pressure at equilibrium with the vapor phase at different temperatures resorting to the Clapeyron-Claussius equation. Theoretical calculations were performed using semiempirical AM1 and PM3 methods as well as ab initio techniques at the 3-21, 6-31G(d,p), and 6-311G(d,p) basis set levels.

  12. 47 CFR 25.287 - Requirements pertaining to operation of mobile stations in the NVNG, 1.5/1.6 GHz, 1.6/2.4 GHz...

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... identification to shipboard data message processing equipment. (3) Each MES must be assigned a unique terminal... a call. (6) The LES must transmit periodic control signals to MESs that do not continuously...

  13. (2R)-4-Oxo-4[3-(Trifluoromethyl)-5,6-diihydro:1,2,4}triazolo[4,3-a}pyrazin-7(8H)-y1]-1-(2,4,5-trifluorophenyl)butan-2-amine: A Potent, Orally Active Dipeptidyl Peptidase IV Inhibitor for the Treatment of Type 2 Diabetes

    SciTech Connect

    Kim, D.; Wang, L.; Beconi, M.; Eiermann, G.; Fisher, M.; He, H.; Hickey, G.; Kowalchick, Jennifer; Leiting, Barbara; Lyons, K.; Marsilio, F.; McCann, F.; Patel, R.; Petrov, A.; Scapin, G.; Patel, S.; Roy, R.; Wu, J.; Wyvratt, M.; Zhang, B.; Zhu, L.; Thornberry, N.; Weber, A.

    2010-11-10

    A novel series of {beta}-amino amides incorporating fused heterocycles, i.e., triazolopiperazines, were synthesized and evaluated as inhibitors of dipeptidyl peptidase IV (DPP-IV) for the treatment of type 2 diabetes. (2R)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine (1) is a potent, orally active DPP-IV inhibitor (IC{sub 50} = 18 nM) with excellent selectivity over other proline-selective peptidases, oral bioavailability in preclinical species, and in vivo efficacy in animal models. MK-0431, the phosphate salt of compound 1, was selected for development as a potential new treatment for type 2 diabetes.

  14. Formic acid catalysed rearrangement of 5beta-methyldihydrothevinols (= 3,6-dimethoxy-5,17-dimethyl-4,5-epoxy-6,14-ethanomorphinan-7-methanols): synthesis of new doubly bridged morphinan derivatives.

    PubMed

    Rennison, David; Grundt, Peter; Goodyer, Claire; Lewis, John W; Husbands, Stephen M

    2005-02-01

    We recently showed that substitution of a 5beta-methyl group allows the isolation of 14-alkenyldihydrocodeinones from the action of hot formic acid on certain dihydrothevinols. It has now been shown that, in those dihydrothevinols which are converted to stable side chain olefins by such treatment, introduction of a 5beta-methyl group results in the formation of new doubly bridged morphinan derivatives in addition to the dihydrocodeinones or olefins. The new morphinans have low affinities for opioid receptors.

  15. Dermal Sensitization Potential of Insect Repellents: Methyl N,N’-Dihexylethylenediaminemonocarbamate (CHR4), (E)-1,2,3,4-Tetrahydro-6-Methyl-1-(2-Methyl-1-Oxo-2-Butenyl) Quinoline (CHR5), and 1,2,3,4-Tetrahydro-6-Methyl-1-(3-Methyl-1-Oxo-2-Butenyl) Quinoline (CHR6).

    DTIC Science & Technology

    1984-05-20

    Chemical name: Methyl-N,N’-Dihexylethylenediamine- monocarbamate (CHR4) Chemical Abstract Service Registry No.: None Structural formula: CH3 (C11 2 )sNH...Quinoline (CRj5) Chemical Abstract Service Registry No.: None Structural formula: CH I C=O CH 3 ’CH 3 Empirical formula: C H NO- 3. Chemical Name...l,2,3,4-Tetralhydro-6-Me thyl-l-(3-Methiyi- l-Oxo-2-Sutenyl) Quinoline (CdiR6) Chemical Abstract Service Registry No.: None Ieia

  16. Accelerators (4/5)

    ScienceCinema

    None

    2016-07-12

    1a) Introduction and motivation 1b) History and accelerator types 2) Transverse beam dynamics 3a) Longitudinal beam dynamics 3b) Figure of merit of a synchrotron/collider 3c) Beam control 4) Main limiting factors 5) Technical challenges Prerequisite knowledge: Previous knowledge of accelerators is not required.

  17. Crystal structure of 1-methyl-3-([2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-ylidene]methyl)urea

    SciTech Connect

    Habibi, A. Ghorbani, H. S.; Bruno, G.; Rudbari, H. A.; Valizadeh, Y.

    2013-12-15

    The crystal structure of 1-Methyl-3-([2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-ylidene]methyl)urea (C{sub 9}H{sub 12}N{sub 2}O{sub 5}) has been determined by single crystal X-ray diffraction analysis. The crystals are monoclinic, a = 5.3179(2), b = 18.6394(6), c =10.8124(3) Å, β = 100.015(2)°, Z = 4, sp. gr. P2{sub 1}/c, R = 0.0381 for 2537 reflections with I > 2σ(I). Except for C(CH{sub 3}){sub 2} group, the molecule is planar. The structure is stabilized by inter- and intramolecular N-H...O hydrogen bonds and weak C-H...O interactions.

  18. Investigation of continuous wave and pulsed laser performance based on Nd3+:Gd0.6Y1.4SiO5 crystal

    NASA Astrophysics Data System (ADS)

    Feng, Chao; Liu, Zhaojun; Cong, Zhenhua; Shen, Hongbin; Li, Yongfu; Wang, Qingpu; Fang, Jiaxiong; Xu, Xiaodong; Xu, Jun; Zhang, Xingyu

    2015-12-01

    We systematically investigated a laser diode (LD) pumped Nd:GYSO (Nd3+:Gd0.6Y1.4SiO5) laser. The output power of the continuous wave laser was as high as 3.5 W with a slope efficiency of 31.8%. In the Q-switched operation; the laser exhibited dual-wavelengths output (1073.6 nm and 1074.7 nm) synchronously with a Cr4+:YAG as the saturable absorber (SA). Additionally, a passively mode-locked laser was demonstrated using a semiconductor SA mirror with a maximum average output power of 510 mW at a central wavelength of 1074 nm, while the pulse width of the laser was as short as 5 ps. Our experiment proved that the Nd:GYSO mixed crystal was a promising material for a solid-state laser.

  19. Preparation and Characterization of the First Binary Titanium Azides, Ti(N3)4, P(C6H5)4Ti(N3)5 and P(C6H5)42Ti(N3)6 and on Linear Ti-N-NN Coordination

    DTIC Science & Technology

    2006-05-31

    crystallizes in the triclinic space group P1 and is the first structurally characterized binary titanium azide. Figure 4 depicts the structure of the [Ti(N3)6...vibrationally stable, exhibiting tetrahedral structures with unique linear M-N-NN bond angles (see Figure 1). All previously characterized covalent binary...N3)4 (M = Ti, Zr, Hf, Th) were predicted[8] to be vibrationally stable, exhibiting tetrahedral structures with unique linear M-N-NN bond angles (see

  20. Synthesis of Functionalized [3], [4], [5] and [6]Dendralenes through Palladium-Catalyzed Cross-Couplings of Substituted Allenoates.

    PubMed

    Lippincott, Daniel J; Linstadt, Roscoe T H; Maser, Michael R; Lipshutz, Bruce H

    2017-01-16

    A mild method for the synthesis of highly functionalized [3]-[6]dendralenes is reported, representing a general strategy to diversely substituted higher homologues of the dendralenes. The methodology utilizes allenoates bearing various substitution patterns, along with a wide range of boron and alkenyl nucleophiles that couple under palladium catalysis leading to sp-, sp(2) -, and sp(3) -substituted arrays. Regioselective transformations of the newly formed unsymmetrical dendralene derivatives are demonstrated. The use of micellar catalysis, where water is the global reaction medium, and room temperature reaction conditions, highlights the green nature of this technology.

  1. Structural and Functional Characterization of the R-modules in Alginate C-5 Epimerases AlgE4 and AlgE6 from Azotobacter vinelandii

    PubMed Central

    Buchinger, Edith; Knudsen, Daniel H.; Behrens, Manja A.; Pedersen, Jan Skov; Aarstad, Olav A.; Tøndervik, Anne; Valla, Svein; Skjåk-Bræk, Gudmund; Wimmer, Reinhard; Aachmann, Finn L.

    2014-01-01

    The bacterium Azotobacter vinelandii produces a family of seven secreted and calcium-dependent mannuronan C-5 epimerases (AlgE1–7). These epimerases are responsible for the epimerization of β-d-mannuronic acid (M) to α-l-guluronic acid (G) in alginate polymers. The epimerases display a modular structure composed of one or two catalytic A-modules and from one to seven R-modules having an activating effect on the A-module. In this study, we have determined the NMR structure of the three individual R-modules from AlgE6 (AR1R2R3) and the overall structure of both AlgE4 (AR) and AlgE6 using small angle x-ray scattering. Furthermore, the alginate binding ability of the R-modules of AlgE4 and AlgE6 has been studied with NMR and isothermal titration calorimetry. The AlgE6 R-modules fold into an elongated parallel β-roll with a shallow, positively charged groove across the module. Small angle x-ray scattering analyses of AlgE4 and AlgE6 show an overall elongated shape with some degree of flexibility between the modules for both enzymes. Titration of the R-modules with defined alginate oligomers shows strong interaction between AlgE4R and both oligo-M and MG, whereas no interaction was detected between these oligomers and the individual R-modules from AlgE6. A combination of all three R-modules from AlgE6 shows weak interaction with long M-oligomers. Exchanging the R-modules between AlgE4 and AlgE6 resulted in a novel epimerase called AlgE64 with increased G-block forming ability compared with AlgE6. PMID:25266718

  2. Synthesis, crystal structure and NLO property of a nonmetal pentaborate [C{sub 6}H{sub 13}N{sub 2}][B{sub 5}O{sub 6}(OH){sub 4}

    SciTech Connect

    Liu Huanxin; Liang Yunxiao Jiang Xiao

    2008-12-15

    A nonmetal pentaborate [C{sub 6}H{sub 13}N{sub 2}][B{sub 5}O{sub 6}(OH){sub 4}] (1) has been synthesized by 1,4-diazabicyclo[2.2.2] octane (DABCO) and boric acid, and characterized by single-crystal X-ray diffraction, FTIR, elemental analysis, and thermogravimetric analysis. Compound 1 crystallizes in the monoclinic system with space group Cc (no. 9), a=10.205(2) A, b=14.143(3) A, c=11.003(2) A, {beta}=113.97(3){sup o}, V=1451.1(5) A{sup 3}, Z=4. The anionic units, [B{sub 5}O{sub 6}(OH){sub 4}]{sup -}, are interlinked via hydrogen bonding to form a three-dimensional (3D) supramolecular network containing large channels, in which the protonated [C{sub 6}H{sub 13}N{sub 2}]{sup +} cations are located. Second-harmonic generation (SHG) measurements on the powder samples reveal that 1 exhibits SHG efficiency approximately 0.9 times that of potassium dihydrogen phosphate (KDP). - Graphical abstract: The protonated [C{sub 6}H{sub 13}N{sub 2}]{sup +} cations and the polyanions [B{sub 5}O{sub 6}(OH){sub 4}]{sup -} form a 3D supramolecular network by extensive hydrogen bonds and electrostatic attraction. This compound shows NLO properties and the SHG efficiency is approximately 0.9 times that of KDP.

  3. Crystallization and preliminary X-ray analysis of coagulation factor IX-binding protein from habu snake venom at pH 6.5 and 4.6

    SciTech Connect

    Suzuki, Nobuhiro; Shikamoto, Yasuo; Fujimoto, Zui; Morita, Takashi; Mizuno, Hiroshi

    2005-01-01

    Crystals of habu coagulation factor IX-binding protein have been obtained at pH 6.5 and 4.6 and characterized by X-ray diffraction. Coagulation factor IX-binding protein isolated from Trimeresurus flavoviridis (IX-bp) is a C-type lectin-like protein. It is an anticoagulant protein consisting of homologous subunits A and B. The subunits both contain a Ca{sup 2+}-binding site with differing affinity (K{sub d} values of 14 and 130 µM at pH 7.5). These binding characteristics are pH-dependent; under acidic conditions, the affinity of the low-affinity site was reduced considerably. In order to identify which site has high affinity and also to investigate the Ca{sup 2+}-releasing mechanism, IX-bp was crystallized at pH 6.5 and 4.6. The crystals at pH 6.5 and 4.6 diffracted to 1.72 and 2.29 Å resolution, respectively; the former crystals belong to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 60.7, b = 63.5, c = 66.9 Å, β = 117.0°, while the latter belong to the monoclinic space group C2, with a = 134.1, b = 37.8, c = 55.8 Å, β = 110.4°.

  4. Tumour cells can employ extracellular Ins(1,2,3,4,5,6)P(6) and multiple inositol-polyphosphate phosphatase 1 (MINPP1) dephosphorylation to improve their proliferation.

    PubMed

    Windhorst, Sabine; Lin, Hongying; Blechner, Christine; Fanick, Werner; Brandt, Laura; Brehm, Maria A; Mayr, Georg W

    2013-02-15

    InsP(6) [Ins(1,2,3,4,5,6)P6; phytate] is the most abundant inositol phosphate in mammalian cells with cytosolic/nuclear concentrations of up to 50 μM. We noticed that InsP6 in culture medium at a concentration of ≤50 μM significantly stimulates H1299 tumour cell growth, whereas larger concentrations of InsP6 inhibit growth. A detailed study of the fate of 30 μM InsP6 added to H199 cells revealed a major fraction of InsP6 initially precipitates as cell-surface metal complexes, but becomes slowly re-solubilized by extracellular dephosphorylation first to InsP3 isomers and subsequently to free myo-inositol. The precipitated metal-InsP6 complex is endocytosed in a receptor-independent but intact-glycocalyx-dependent manner and appears in lysosomes, where it is immediately dephosphorylated to Ins(1,2,4,5,6)P5 and very slowly to free inositol. By RNA knockdown, we identified secreted and lysosome targeted MINPP1 (multiple inositol-polyphosphate phosphatase 1), the mammalian 3-phytase, to be essentially involved both in extracellular and in lysosomal InsP6 dephosphorylation. The results of the present study indicate that tumour cells employ this enzyme to utilize the micronutrients myo-inositol and metal-phosphate when encountering extracellular InsP6 and thus to enhance their growth potential.

  5. 2,4,6-Trimethyl-1,3,5-tris­(morpholino­meth­yl)benzene

    PubMed Central

    Ma, Hong-Ji; Xu, Chen; Wang, Zhi-Qiang; Zhou, Le; Ji, Bao-Ming

    2008-01-01

    In the title compound, C24H39N3O3, the H atoms of the methyl groups are disordered over two positions, with site-occupation factors fixed at 0.5. The three morpholino groups are arranged in an asymmetrical fashion with respect to the anchoring mesitylene ring and adopt chair conformations. Inter­molecular C—H⋯π inter­actions link the mol­ecules into a one-dimensional chain structure. PMID:21202718

  6. Non-additive hepatic gene expression elicited by 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) and 2,2',4,4',5,5'-hexachlorobiphenyl (PCB153) co-treatment in C57BL/6 mice

    SciTech Connect

    Kopec, Anna K.; D'Souza, Michelle L.; Mets, Bryan D.; Burgoon, Lyle D.; Reese, Sarah E.; Archer, Kellie J.; Potter, Dave; Tashiro, Colleen; Sharratt, Bonnie; Harkema, Jack R.; Zacharewski, Timothy R.

    2011-10-15

    Interactions between environmental contaminants can lead to non-additive effects that may affect the toxicity and risk assessment of a mixture. Comprehensive time course and dose-response studies with 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), non-dioxin-like 2,2',4,4',5,5'-hexachlorobiphenyl (PCB153) and their mixture were performed in immature, ovariectomized C57BL/6 mice. Mice were gavaged once with 30 {mu}g/kg TCDD, 300 mg/kg PCB153, a mixture of 30 {mu}g/kg TCDD with 300 mg/kg PCB153 (MIX) or sesame oil vehicle for 4,12, 24,72 or 168 h. In the 24 h dose-response study, animals were gavaged with TCDD (0.3,1, 3, 6, 10, 15, 30, 45 {mu}g/kg), PCB153 (3,10, 30, 60, 100, 150, 300, 450 mg/kg), MIX (0.3 + 3, 1 + 10, 3 + 30, 6 + 60, 10 + 100, 15 + 150, 30 + 300, 45 {mu}g/kg TCDD + 450 mg/kg PCB153, respectively) or vehicle. All three treatments significantly increased relative liver weights (RLW), with MIX eliciting significantly greater increases compared to TCDD and PCB153 alone. Histologically, MIX induced hepatocellular hypertrophy, vacuolization, inflammation, hyperplasia and necrosis, a combination of TCDD and PCB153 responses. Complementary lipid analyses identified significant increases in hepatic triglycerides in MIX and TCDD samples, while PCB153 had no effect on lipids. Hepatic PCB153 levels were also significantly increased with TCDD co-treatment. Microarray analysis identified 167 TCDD, 185 PCB153 and 388 MIX unique differentially expressed genes. Statistical modeling of quantitative real-time PCR analysis of Pla2g12a, Serpinb6a, Nqo1, Srxn1, and Dysf verified non-additive expression following MIX treatment compared to TCDD and PCB153 alone. In summary, TCDD and PCB153 co-treatment elicited specific non-additive gene expression effects that are consistent with RLW increases, histopathology, and hepatic lipid accumulation. - Graphical abstract: Display Omitted Highlights: > MIX (TCDD:PCB153 at 1:10,000 ratio) exposure leads to non-additive gene expression

  7. Near-ultraviolet absorption spectra and crystal-field analysis of Gd3+ in Na3[Gd(C4H4O5)3].2NaClO4.6H2O

    NASA Astrophysics Data System (ADS)

    Stephens, Eileen M.; Metcalf, David H.; Berry, Mary T.; Richardson, F. S.

    1991-11-01

    Optical absorption spectra between 32 000 and 41 000 cm-1 are reported for Gd3+ in trigonal Na3[Gd(oxydiacetate)3].2NaClO4.6H2O at temperatures between 10 and 298 K. Fifty-eight of the 63 crystal-field levels split out of the 6PJ(J=7/2, 5/2, and 3/2), 6IJ(J=7/2, 9/2, 17/2, 11/2, 15/2, and 13/2), and 6DJ(J=9/2, 1/2, 7/2, 3/2, and 5/2) multiplets of the Gd3+ 4f7 electronic configuration are located and assigned from the low-temperature spectra, and these energy levels are analyzed in terms of a parametrized Hamiltonian that reflects D3 site symmetry at the Gd3+ ions. Parametric fits of calculated to empirical-energy-level data yield a rms deviation of 6.3 cm-1 (between calculated and observed energies). Eigenvectors of the parametrized Hamiltonian are used in calculations of oscillator strengths for all transitions that originate from the 8S7/2 (ground) multiplet and terminate on crystal-field levels of the 6PJ, 6IJ, and 6DJ multiplet manifolds. Spectra simulations based on these calculated oscillator strengths are presented, and comparisons between the simulated spectra and experimentally observed spectra show excellent agreement with respect to intensity distributions both within and between the various multiplet-to-multiplet transition manifolds. Variable-temperature absorption measurements carried out between 10 and 298 K showed only very small changes in J-multiplet baricenter energies, crystal-field-splitting energies (within J-multiplet manifolds), and transition intensity distributions. Disparities between the energy-level structure deduced in the present study and that proposed in another recently published study of Na3[Gd(oxydiacetate)3].2NaClO4.6H2O [Phys. Rev. B 41, 10 911 (1990)] are discussed. This previous study of Kundu, Banerjee, and Chowdhury was based on two-photon luminescence excitation measurements that have special significance for elucidating two-photon-absorption intensity mechanisms of 4f-4f transitions in noncentrosymmetric lanthanide

  8. Molecular mechanisms underlying the effect of the novel BK channel opener GoSlo: involvement of the S4/S5 linker and the S6 segment.

    PubMed

    Webb, Timothy I; Kshatri, Aravind Singh; Large, Roddy J; Akande, Adebola Morayo; Roy, Subhrangsu; Sergeant, Gerard P; McHale, Noel G; Thornbury, Keith D; Hollywood, Mark A

    2015-02-17

    GoSlo-SR-5-6 is a novel large-conductance Ca(2+)-activated K(+) (BK) channel agonist that shifts the activation V1/2 of these channels in excess of -100 mV when applied at a concentration of 10 μM. Although the structure-activity relationship of this family of molecules has been established, little is known about how they open BK channels. To help address this, we used a combination of electrophysiology, mutagenesis, and mathematical modeling to investigate the molecular mechanisms underlying the effect of GoSlo-SR-5-6. Our data demonstrate that the effects of this agonist are practically abolished when three point mutations are made: L227A in the S4/S5 linker in combination with S317R and I326A in the S6C region. Our data suggest that GoSlo-SR-5-6 interacts with the transmembrane domain of the channel to enhance pore opening. The Horrigan-Aldrich model suggests that GoSlo-SR-5-6 works by stabilizing the open conformation of the channel and the activated state of the voltage sensors, yet decouples the voltage sensors from the pore gate.

  9. Inositol 1,3,4,5,6-pentakisphosphate 2-kinase is a distant IPK member with a singular inositide binding site for axial 2-OH recognition

    PubMed Central

    González, Beatriz; Baños-Sanz, Jose Ignacio; Villate, Maider; Brearley, Charles Alistair; Sanz-Aparicio, Julia

    2010-01-01

    Inositol phosphates (InsPs) are signaling molecules with multiple roles in cells. In particular (InsP6) is involved in mRNA export and editing or chromatin remodeling among other events. InsP6 accumulates as mixed salts (phytate) in storage tissues of plants and plays a key role in their physiology. Human diets that are exclusively grain-based provide an excess of InsP6 that, through chelation of metal ions, may have a detrimental effect on human health. Ins(1,3,4,5,6)P5 2-kinase (InsP5 2-kinase or Ipk1) catalyses the synthesis of InsP6 from InsP5 and ATP, and is the only enzyme that transfers a phosphate group to the axial 2-OH of the myo-inositide. We present the first structure for an InsP5 2-kinase in complex with both substrates and products. This enzyme presents a singular structural region for inositide binding that encompasses almost half of the protein. The key residues in substrate binding are identified, with Asp368 being responsible for recognition of the axial 2-OH. This study sheds light on the unique molecular mechanism for the synthesis of the precursor of inositol pyrophosphates. PMID:20453199

  10. Dipyrido[4,3-b;5,6-b]acridine derivatives and their ruthenium(II) complexes

    SciTech Connect

    Hung, Chi-Ying; Wang, Tie-Lin; Jang, Youngchan |

    1996-09-25

    Two of the most common bidentate chelating ligands employed in coordination chemistry are 2,2{prime}-bipyridine (bpy) and 1,10-phenanthroline (phen). The latter may be considered as a 3,3{prime}-etheno-bridged derivative of the former. The steric requirements of both ligands are very similar, and differences in the properties of their metal complexes may be mostly attributed to electronic differences arising from the greater electronegativity of phen. The next higher homologue of bpy is 2,2{prime};6,2{double_prime}-terpyridine (tpy), which behave as a tridentate chelator but enjoys many of the same coordination properties as bpy. The coordination chemistry of the analogous 3,3{prime}-etheno-bridged derivatives of tpy has not yet been explored. This report will present the preparation and properties of these derivatives and their complexation with Ru(II).

  11. Global emission estimates and radiative impact of C4F10, C5F12, C6F14, C7F16 and C8F18

    NASA Astrophysics Data System (ADS)

    Ivy, D. J.; Rigby, M.; Baasandorj, M.; Burkholder, J. B.; Prinn, R. G.

    2012-05-01

    Global emission estimates based on new atmospheric observations are presented for the acylic high molecular weight perfluorocarbons (PFCs): decafluorobutane (C4F10), dodecafluoropentane (C5F12), tetradecafluorohexane (C6F14), hexadecafluoroheptane (C7F16) and octadecafluorooctane (C8F18). Emissions are estimated using a 3-dimensional chemical transport model and an inverse method that includes a growth constraint on emissions. The observations used in the inversion are based on newly measured archived air samples that cover a 39-yr period, from 1973 to 2011, and include 36 Northern Hemispheric and 46 Southern Hemispheric samples (Ivy et al., 2012). The derived emission estimates show that global emission rates were largest in the 1980s and 1990s for C4F10 and C5F12, and in the 1990s for C6F14,C7F16 and C8F18. After a subsequent decline, emissions have remained relatively stable, within 20%, for the last 5 yr. Bottom-up emission estimates are available from the Emission Database for Global Atmospheric Research version 4.2 (EDGARv4.2) for C4F10, C5F12, C6F14 and C7F16, and inventories of C4F10, C5F12 andC6F14 are reported to the United Nations' Framework Convention on Climate Change (UNFCCC) by Annex 1 countries that have ratified the Kyoto Protocol. The atmospheric measurement based emission estimates are 20 times larger than EDGARv4.2 for C4F10 and over three orders of magnitude for C5F12. The derived emission estimates for C6F14 largely agree with the bottom-up estimates from EDGARv4.2. Moreover, the C7F16 emission estimates are comparable to those of EDGARv4.2 at their peak in the 1990s, albeit significant underestimation for the other time periods. There are no bottom-up emission estimates for C8F18, thus the emission rates reported here are the first for C8F18. The reported inventories for C4F10, C5F12 and C6F14 to UNFCCC are five to ten times lower than those estimated in this study. In addition, we present measured infrared absorption spectra for C7F16 and C8

  12. 47 CFR 25.136 - Licensing provisions for user transceivers in the 1.6/2.4 GHz, 1.5/1.6 GHz, and 2 GHz Mobile...

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... transmitted from its associated LES and passing the identification to shipboard data message processing... that do not continuously monitor a separate signalling channel or signalling within the communications channel shall monitor the signalling channel at the end of each transmission. (6) Each MES...

  13. 47 CFR 25.136 - Licensing provisions for user transceivers in the 1.6/2.4 GHz, 1.5/1.6 GHz, and 2 GHz Mobile...

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... transmitted from its associated LES and passing the identification to shipboard data message processing... that do not continuously monitor a separate signalling channel or signalling within the communications channel shall monitor the signalling channel at the end of each transmission. (6) Each MES...

  14. Synthesis, structural and electrical characterizations of DySr{sub 5}Ni{sub 2.4}Cu{sub 0.6}O{sub 12-{delta}}

    SciTech Connect

    Hamdi, S.; Ouni, S.; Chaker, H.; Rohlicek, J.; Hassen, R. Ben

    2011-11-15

    A new compound DySr{sub 5}Ni{sub 2.4}Cu{sub 0.6}O{sub 12-{delta}} has been prepared by sol gel method and annealed at 1473 K in 1 atm of Ar gas flow. The X-ray diffraction (XRD) is used for phase identification. The sample shows to adopt the K{sub 2}NiF{sub 4}-type structure based on tolerance factor calculation. XRD analysis using the Rietveld method was carried out and it was found that DySr{sub 5}Ni{sub 2.4}Cu{sub 0.6}O{sub 12-{delta}} (Dy{sub 0.33}Sr{sub 1.67}Ni{sub 0.8}Cu{sub 0.2}O{sub 4-{delta}}') compound crystallizes in tetragonal symmetry with space group I4/mmm (Z=2). The lattice parameters are found to be at room temperature a=3.7696(5) A and c=12.3747(2) A. The final reliability indices were: R{sub B}=5.219% and {chi}{sup 2}=3.47. Four probe electrical resistivity measurements were performed versus temperature in the range 294-579 K. A semiconducting behaviour over the whole range of temperature, with a conductivity maximum of 0.4 S cm{sup -1} is observed at 510 K. - Graphical abstract: DySr{sub 5}Ni{sub 2.4}Cu{sub 0.6}O{sub 12-{delta}} exhibits a semi-conducting behaviour over the whole temperature range 294-579 K with a conductivity maximum of 0.4 S cm{sup -1} at 510 K. Highlights: > We described our attempts to synthesize the pure compound DySr{sub 5}Ni{sub 2.4}Cu{sub 0.6}O{sub 12-{delta}}. > Product was characterized by XRD and electrical resistivity measurements. > Iodometric titration was used for the analysis of the oxygen nonstoichiometry. > Calculated tolerance factor was included in the tetragonal symmetry stability range. > Compound exhibits a semi-conducting behaviour over the whole temperature range 294-579 K.

  15. The Carnegie Hubble Program: The Leavitt Law at 3.6 microns and 4.5 microns in the Large Magellanic Cloud

    NASA Technical Reports Server (NTRS)

    Scowcroft, Victoria; Freedman, Wendy L.; Madore, Barry F.; Monson, Andrew J.; Persson, S. E.; Seibert, Mark; Rigby, Jane R.; Sturch, Laura

    2011-01-01

    The Carnegie Hubble Program (CHP) is designed to improve the extragalactic distance scale using data from the post-cryogenic era of Spitzer. The ultimate goal is a determination of the Hubble constant to an accuracy of 2%. This paper is the first in a series on the Cepheid population of the Large Magellanic Cloud, and focuses on the period-luminosity relations (Leavitt laws) that will be used, in conjunction with observations of Milky Way Cepheids, to set the slope and zero-point of the Cepheid distance scale in the mid-infrared. To this end, we have obtained uniformly-sampled light curves for 85 LMC Cepheids, having periods between 6 and 140 days. Period- luminosity and period-color relations are presented in the 3.6 micron and 4.5 micron bands. We demonstrate that the 3.6 micron band is a superb distance indicator. The cyclical variation of the [3.6]-[4.5] color has been measured for the first time. We attribute the amplitude and phase of the color curves to the dissociation and recombination of CO molecules in the Cepheid s atmosphere. The CO affects only the 4.5 micron flux making it a potential metallicity indicator.

  16. The Monte Carlo event generator AcerMC versions 2.0 to 3.8 with interfaces to PYTHIA 6.4, HERWIG 6.5 and ARIADNE 4.1

    NASA Astrophysics Data System (ADS)

    Kersevan, Borut Paul; Richter-Waş, Elzbieta

    2013-03-01

    the new version supersede the previous version?: Yes Nature of problem: Despite a large repertoire of processes implemented for generation in event generators like PYTHIA [1] or HERWIG [2] a number of background processes, crucial for studying the expected physics of the LHC experiments, is missing. For some of these processes the matrix element expressions are rather lengthy and/or to achieve a reasonable generation efficiency it is necessary to tailor the phase space selection procedure to the dynamics of the process. That is why it is not practical to imagine that any of the above general purpose generators will contain every, or even only observable, processes which will occur at LHC collisions. A more practical solution can be found in a library of dedicated matrix-element-based generators, with the standardised interfaces like that proposed in [3], to the more universal one which is used to complete the event generation. Solution method: The AcerMC EventGenerator provides a library of the matrix-element-based generators for several processes. The initial- and final-state showers, beam remnants and underlying events, fragmentation and remaining decays are supposed to be performed by the other universal generator to which this one is interfaced. We will call it a supervising generator. The interfaces to PYTHIA 6.4, ARIADNE 4.1 and HERWIG 6.5, as such generators, are provided. Provided is also an interface to TAUOLA [4] and PHOTOS [5] packages for τ-lepton decays (including spin correlations treatment) and QED radiations in decays of particles. At present, the following matrix-element-based processes have been implemented: gg,qq¯→tt¯bb¯, qq¯→W(→ℓν)bb¯; qq¯→W(→ℓν)tt¯; gg,qq¯→Z/γ∗(→ℓℓ)bb¯; gg,qq¯→Z/γ∗(→ℓℓ,νν,bb¯)tt¯; complete EW gg,qq¯→(Z/W/γ∗→)tt¯bb¯; gg,qq¯→tt¯tt¯; gg,qq¯→(tt¯→)ff¯bff¯b¯; gg,qq¯→(WWbb →)ff¯ff¯bb¯. Both interfaces allow the use of the LHAPDF/LHAGLUE library of

  17. The SAURON project - XX. The Spitzer [3.6] - [4.5] colour in early-type galaxies: colours, colour gradients and inverted scaling relations

    NASA Astrophysics Data System (ADS)

    Peletier, Reynier F.; Kutdemir, Elif; van der Wolk, Guido; Falcón-Barroso, Jesús; Bacon, Roland; Bureau, Martin; Cappellari, Michele; Davies, Roger L.; de Zeeuw, P. Tim; Emsellem, Eric; Krajnović, Davor; Kuntschner, Harald; McDermid, Richard M.; Sarzi, Marc; Scott, Nicholas; Shapiro, Kristen L.; van den Bosch, Remco C. E.; van de Ven, Glenn

    2012-01-01

    We investigate the [3.6]-[4.5] Spitzer-IRAC colour behaviour of the early-type galaxies of the SAURON survey, a representative sample of 48 nearby ellipticals and lenticulars. We investigate how this colour, which is unaffected by dust extinction, can be used to constrain the stellar populations in these galaxies. We find a tight relation between the [3.6]-[4.5] colour and effective velocity dispersion, a good mass indicator in early-type galaxies: ([3.6]-[4.5])e = (-0.109 ? 0.007)?+ (0.154 ? 0.016). Contrary to other colours in the optical and near-infrared, we find that the colours become bluer for larger galaxies. The relations are tighter when using the colour inside re (scatter 0.013 mag), rather than the much smaller re/8 aperture (scatter 0.023 mag), due to the presence of young populations in the central regions. We also obtain strong correlations between the [3.6]-[4.5] colour and three strong absorption lines (H?, Mgb and Fe 5015). Comparing our data with the models of Marigo et al., which show that more metal rich galaxies are bluer, we can explain our results in a way consistent with results from the optical, by stating that larger galaxies are more metal rich. The blueing is caused by a strong CO absorption band, whose line strength increases strongly with decreasing temperature and which covers a considerable fraction of the 4.5-?m filter. In galaxies that contain a compact radio source, the [3.6]-[4.5] colour is generally slightly redder (by 0.015 ? 0.007 mag using the re/8 aperture) than in the other galaxies, indicating small amounts of either hot dust, non-thermal emission, or young stars near the centre. We find that the large majority of the galaxies show redder colours with increasing radius. Removing the regions with evidence for young stellar populations (from the H? absorption line) and interpreting the colour gradients as metallicity gradients, we find that our galaxies are more metal poor going outwards. The radial [3.6]-[4.5] gradients

  18. Eumelanin is a major determinant for 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) incorporation into hair of mice.

    PubMed

    Hegstad, Soffrid; Reistad, Ragnhild; Haug, Line S; Alexander, Jan

    2002-06-01

    Mice with different hair pigmentation were studied to evaluate the role of melanin in the incorporation of 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) into hair. Mice C57BL/6J-c2j/+ (white), C57BL/6J-Ay (yellow), C57L/J (grey), C57BR/cdJ (brown) and C57BL/6J (black) were dosed with PhIP: 7-9 days old (total amount: 0.006 or 0.58 mg/kg b.wt., for 4 days) and adults (total amount 50 mg/kg b.wt. during 8 weeks). Hair was collected either 30 days after the last PhIP administration (new-born mice) or 8 weeks after the first administration (adult mice). PhIP was incorporated into black hair to a greater extent than into brown, grey, yellow and non-pigmented hair. The concentration of PhIP in the hair of new-born mice exposed to 0.58 mg PhIP/kg b.wt. were (mean+/-S.D.): 328+/-135 (black), 134+/-41 (brown), 9.1+/-1.2 (yellow) and 5.2+/-1.4 (white) ng/g hair. The PhIP concentrations in the hair of adult mice exposed to 50 mg/kg b.wt. were: 4750+/-1449 (black), 810+/-235 (brown), 541+/-119 (grey), 35.5+/-4.6 (yellow) and 21.6+/-8.8 (white) ng/g, and the eumelanin hair concentration in the same animals decreased in a similar pattern. A linear relationship (r2= 1.00, P<0.0001) between the relative PhIP incorporation and the eumelanin concentration in hair was found.

  19. Formation of cyclobutane dimers and (6-4) photoproducts upon far-UV photolysis of 5-methylcytosine-containing dinucleotide monophosphates.

    PubMed

    Douki, T; Cadet, J

    1994-10-04

    The far-UV photochemistry of 5-methylcytosine, a minor DNA base, was studied in three dinucleoside monophosphates, including m5dCpT, Tpm5dC, and m5dCpdC. The model compounds were exposed to 254-nm radiation, and the resulting photoproducts were isolated by reverse-phase HPLC and characterized as cyclobutane dimers, (6-4) adducts, and the related Dewar valence isomers by UV, mass, and 1H NMR spectroscopies. The rate of formation of the different photoproducts was compared with those obtained by photolysis of TpT and the corresponding cytosine dinucleoside monophosphates, including dCpT, TpdC, and dCpdC. The formation of deaminated m5dC-containing photoproducts was observed in each of the far-UV irradiated solution of m5dCpT, Tpm5dC, and m5dCpdC. They were shown to be generated mainly through a photochemical process since methylation of the C5 atom of the cytosine ring appeared to dramatically decrease the deamination rate of the C5-C6 saturated photoproducts.

  20. Crystal structures of Zn2SiO4 III and IV synthesized at 6.5-8 GPa and 1,273 K

    NASA Astrophysics Data System (ADS)

    Liu, Xianyu; Kanzaki, Masami; Xue, Xianyu

    2013-06-01

    We report the crystal structures determined under ambient condition for two Zn2SiO4 polymorphs synthesized at 6.5 GPa and 1,273 K (phase III) and 8 GPa and 1,273 K (phase IV) and also compare their 29Si MAS NMR spectroscopic characteristics with those of other Zn2SiO4 polymorphs (phases I, II and V). Electron microprobe analysis revealed that both of phases III and IV are stoichiometric like the lower-pressure polymorphs (phases I and II), contrary to previous report. The crystal structures were solved using an ab initio structure determination technique from synchrotron powder X-ray diffraction data utilizing local structural information from 29Si MAS NMR as constraints and were further refined with the Rietveld technique. Phase III is orthorhombic ( Pnma) with a = 10.2897(5), b = 6.6711(3), c = 5.0691(2) Å. It is isostructural with the high-temperature (Zn1.1Li0.6Si0.3)SiO4 phase and may be regarded as a `tetrahedral olivine' type that resembles the `octahedral olivine' structure in the (approximately hexagonally close packed) oxygen arrangement and tetrahedral Si positions, but has Zn in tetrahedral, rather than octahedral coordination. Phase IV is orthorhombic ( Pbca) with a = 10.9179(4), b = 9.6728(4), c = 6.1184(2) Å. It also consists of tetrahedrally coordinated Zn and Si and features unique edge-shared Zn2O6 dimers. The volumes per formula under ambient condition for phases III and IV are both somewhat larger than that of the lower-pressure polymorph, phase II, suggesting that the two phases may have undergone structural changes during temperature quench and/or pressure release.

  1. 2-Amino-6-(piperidin-1-yl)-4-p-tolyl­pyridine-3,5-dicarbo­nitrile

    PubMed Central

    Inglebert, S. Antony; Kamalraja, Jayabal; Sethusankar, K.; Vasuki, Gnanasambandam

    2013-01-01

    In the title compound, C19H19N5, the piperidine ring adopts a chair conformation. The pyridine ring is essentially planar, with a maximum deviation of 0.039 (2) Å for a C atom substituted with a carbonitrile group. The mean plane of the central pyridine ring makes the dihedral angles of 37.90 (14) and 56.10 (12)° with the piperidine and benzene rings, respectively. In the crystal, mol­ecules are linked via N—H⋯N and C—H⋯N hydrogen bonds, forming chains along [101], and enclosing R 2 2(17) ring motifs. The chains are linked by further C—H⋯N hydrogen bonds, forming two-dimensional networks lying parallel to (10-1), and enclosing inversion dimers with R 2 2(20) ring motifs. PMID:24454238

  2. The First Metal Complexes of 4,6-diamino-1-hydro-5-hydroxy-pyrimidine-2-thione: Preparation, Physical and Spectroscopic Studies, and Preliminary Antimicrobial Properties

    PubMed Central

    Mostafa, Sahar I.; Papatriantafyllopoulou, Constantina; Perlepes, Spyros P.; Hadjiliadis, Nick

    2008-01-01

    The new complexes [M2O5L2(H2O)2] · H2O (M = Mo, 1; M = W, 2), [RuL2(H2O)2] · H2O (3), [ML3] · xH2O (M = Rh, x = 2, 4; M = Ir, x = 1, 5), [RhL2(PPh3)2](ClO4) · 2H2O (6), [PdL2] · 2H2O (7), [PdL(phen)]Cl · H2O (8), [Re OL2(PPh3)]Cl (9) and [UO2L2] (10) are reported, where LH is 4,6-diamino-1-hydro-5-hydroxy-pyrimidine-2-thione. The complexes were characterized by elemental analyses, physical techniques (molar conductivity, room-temperature magnetic susceptibility), and spectroscopic (IR, Raman, UV/VIS/ligand field, NMR, mass) methods. The ligand L− is in its thione form and behaves as a bidentate chelate with the deprotonated (hydroxyl) oxygen and the nitrogen of one amino group as donor atoms. Oxobridged dinuclear (1, 2) and various mononuclear (3–10) structures are assigned for the complexes in the solid state. The metal ion coordination geometries are octahedral (1–6, 9, 10) or square planar (7, 8). The free ligand LH and complexes 1, 4, 7, and 8 were assayed in vitro for antimicrobial activity against two bacterial and two fungal cultures. PMID:19325921

  3. Efficient pallado-catalyzed C6-(het)arylation of Imidazo[1,2-b][1,2,4,5]tetrazines under microwave irradiations.

    PubMed

    Pellegatti, Laurent; Vedrenne, Emeline; Leger, Jean-Michel; Jarry, Christian; Routier, Sylvain

    2010-07-12

    A versatile protocol for the preparation of a library of 5,6-(het)bisarylated imidazo[1,2-b][1,2,4,5]tetrazines is described. Target compounds were obtained in fairly good yields, starting from ethoxy-7-(4-methoxyphenyl)imidazo[1,2-b][1,2,4,5]tetrazine and a large panel of bromoaryl derivatives, using palladium catalysis under microwave irradiation. Compatibility with various chemical groups and heterocycles was proven. Steric and electronic effects do not have any effect on the efficiency of the reaction. Purifications were performed without any difficulties, and the structure of a final compound was proven by crystal X-ray diffraction studies.

  4. 3.6 AND 4.5 μm PHASE CURVES OF THE HIGHLY IRRADIATED ECCENTRIC HOT JUPITER WASP-14b

    SciTech Connect

    Wong, Ian; Knutson, Heather A.; Lewis, Nikole K.; Kataria, Tiffany; Burrows, Adam; Fortney, Jonathan J.; Laughlin, Gregory; Schwartz, Joel; Agol, Eric; Cowan, Nicolas B.; Deming, Drake; Désert, Jean-Michel; Fulton, Benjamin J.; Howard, Andrew W.; Langton, Jonathan; Showman, Adam P.; Todorov, Kamen

    2015-10-01

    We present full-orbit phase curve observations of the eccentric (e ∼ 0.08) transiting hot Jupiter WASP-14b obtained in the 3.6 and 4.5 μm bands using the Spitzer Space Telescope. We use two different methods for removing the intrapixel sensitivity effect and compare their efficacy in decoupling the instrumental noise. Our measured secondary eclipse depths of 0.1882% ± 0.0048% and 0.2247% ± 0.0086% at 3.6 and 4.5 μm, respectively, are both consistent with a blackbody temperature of 2402 ± 35 K. We place a 2σ upper limit on the nightside flux at 3.6 μm and find it to be 9% ± 1% of the dayside flux, corresponding to a brightness temperature of 1079 K. At 4.5 μm, the minimum planet flux is 30% ± 5% of the maximum flux, corresponding to a brightness temperature of 1380 ± 65 K. We compare our measured phase curves to the predictions of one-dimensional radiative transfer and three-dimensional general circulation models. We find that WASP-14b’s measured dayside emission is consistent with a model atmosphere with equilibrium chemistry and a moderate temperature inversion. These same models tend to overpredict the nightside emission at 3.6 μm, while underpredicting the nightside emission at 4.5 μm. We propose that this discrepancy might be explained by an enhanced global C/O ratio. In addition, we find that the phase curves of WASP-14b (7.8 M{sub Jup}) are consistent with a much lower albedo than those of other Jovian mass planets with thermal phase curve measurements, suggesting that it may be emitting detectable heat from the deep atmosphere or interior processes.

  5. 3.6 and 4.5 μm Phase Curves of the Highly Irradiated Eccentric Hot Jupiter WASP-14b

    NASA Astrophysics Data System (ADS)

    Wong, Ian; Knutson, Heather A.; Lewis, Nikole K.; Kataria, Tiffany; Burrows, Adam; Fortney, Jonathan J.; Schwartz, Joel; Agol, Eric; Cowan, Nicolas B.; Deming, Drake; Désert, Jean-Michel; Fulton, Benjamin J.; Howard, Andrew W.; Langton, Jonathan; Laughlin, Gregory; Showman, Adam P.; Todorov, Kamen

    2015-10-01

    We present full-orbit phase curve observations of the eccentric (e ∼ 0.08) transiting hot Jupiter WASP-14b obtained in the 3.6 and 4.5 μm bands using the Spitzer Space Telescope. We use two different methods for removing the intrapixel sensitivity effect and compare their efficacy in decoupling the instrumental noise. Our measured secondary eclipse depths of 0.1882% ± 0.0048% and 0.2247% ± 0.0086% at 3.6 and 4.5 μm, respectively, are both consistent with a blackbody temperature of 2402 ± 35 K. We place a 2σ upper limit on the nightside flux at 3.6 μm and find it to be 9% ± 1% of the dayside flux, corresponding to a brightness temperature of 1079 K. At 4.5 μm, the minimum planet flux is 30% ± 5% of the maximum flux, corresponding to a brightness temperature of 1380 ± 65 K. We compare our measured phase curves to the predictions of one-dimensional radiative transfer and three-dimensional general circulation models. We find that WASP-14b’s measured dayside emission is consistent with a model atmosphere with equilibrium chemistry and a moderate temperature inversion. These same models tend to overpredict the nightside emission at 3.6 μm, while underpredicting the nightside emission at 4.5 μm. We propose that this discrepancy might be explained by an enhanced global C/O ratio. In addition, we find that the phase curves of WASP-14b (7.8 MJup) are consistent with a much lower albedo than those of other Jovian mass planets with thermal phase curve measurements, suggesting that it may be emitting detectable heat from the deep atmosphere or interior processes.

  6. Thermal expansion, thermal conductivity, and heat capacity measurements for boreholes UE25 NRG-4, UE25 NRG-5, USW NRG-6, and USW NRG-7/7A

    SciTech Connect

    Brodsky, N.S.; Riggins, M.; Connolly, J.; Ricci, P.

    1997-09-01

    Specimens were tested from four thermal-mechanical units, namely Tiva Canyon (TCw), Paintbrush Tuff (PTn), and two Topopah Spring units (TSw1 and TSw2), and from two lithologies, i.e., welded devitrified (TCw, TSw1, TSw2) and nonwelded vitric tuff (PTn). Thermal conductivities in W(mk){sup {minus}1} averaged over all boreholes, ranged (depending upon temperature and saturation state) from 1.2 to 1.9 for TCw, from 0.4 to 0.9 for PTn, from 1.0 to 1.7 for TSw1, and from 1.5 to 2.3 for TSw2. Mean coefficients of thermal expansion were highly temperature dependent and values, averaged over all boreholes, ranged (depending upon temperature and saturation state) from 6.6 {times} 10{sup {minus}6} to 49 {times} 10{sup {minus}6} C{sup {minus}1} for TCw, from the negative range to 16 {times} 10{sup {minus}6} {center_dot} {degree}C{sup {minus}1} for PTn, from 6.3 {times} 10{sup {minus}6} to 44 {times} 10{sup {minus}6} C{sup {minus}1} for TSw1, and from 6.7 {times} 10{sup {minus}6} to 37 {times} 10{sup {minus}6} {center_dot} {degree}C{sup {minus}1} for TSw2. Mean values of thermal capacitance in J/cm{sup 3}K (averaged overall specimens) ranged from 1.6 J to 2.1 for TSw1 and from 1.8 to 2.5 for TSw2. In general, the lithostratigraphic classifications of rock assigned by the USGS are consistent with the mineralogical data presented in this report.

  7. Formation of a highly stable complex between BN 50730 [tetrahydro-4,7,8,10 methyl-1(chloro-2 phenyl)-6 (methoxy-4 phenyl-carbamoyl)-9 pyrido [4',3'-4,5] thieno [3,2-f] triazolo-1,2,4 [4,3-a] diazepine-1,4] and the platelet-activating factor receptor in rabbit platelet membranes.

    PubMed

    Silva, C L; Cruz, H N; Violante, F A; Cordeiro, R S; Martins, M A; Noël, F

    1996-01-26

    BN 50730 [tetrahydro-4,7,8,10 methyl-1(chloro-2 phenyl)-6 (methoxy-4 phenyl-carbamoyl)-9 pyrido [4',3'-4,5] thieno [3,2-f] triazolo-1,2,4 [4,3-alpha] diazepine-1,4], a novel platelet-activating factor (PAF) receptor antagonist with a hetrazepine structure, decreased the maximal number of binding sites (Bmax) of [3H]PAF in rabbit platelet membranes without altering its dissociation constant. Platelet aggregation induced by 1 microM PAF was prevented by preincubation with 1 microM BN 50730. The washing of the platelets preincubated with BN 50730 failed to revert its inhibitory effects. We conclude that BN 50730 acts as a non-competitive antagonist of the PAF receptor, due to the formation of a highly stable drug-receptor complex.

  8. Crystal structure of 4'-{[4-(2,2':6',2''-terpyrid-yl-4'-yl)phen-yl]ethyn-yl}biphenyl-4-yl (2,2,5,5-tetra-methyl-1-oxyl-3-pyrrolin-3-yl)formate benzene 2.5-solvate.

    PubMed

    Meyer, Andreas; Schnakenburg, Gregor; Schiemann, Olav

    2015-10-01

    The title compound, C44H35N4O3·2.5C6H6 (1), consists of a terpyridine and a N-oxylpyrroline-3-formate group separated by an aromatic spacer, viz. 4-(phenyl-ethyn-yl)-1,1'-biphenyl. It crystallized in the triclinic space group P-1 with two and a half benzene solvate mol-ecules (one benzene mol-ecule is located about an inversion center), while the di-chloro-methane solvate (2) of the same mol-ecule [Ackermann et al. (2015 ▸). Chem. Commun. 51, 5257-5260] crystallized in the tetra-gonal space group P42/n, with considerable disorder in the mol-ecule. In (1), the terpyridine (terpy) group assumes an all-trans conformation typical for terpyridines. It is essentially planar with the two outer pyridine rings (B and C) inclined to the central pyridine ring (A) by 8.70 (15) and 14.55 (14)°, respectively. The planes of the aromatic spacer (D, E and F) are nearly coplanar with dihedral angles D/E, D/F and E/F being 3.42 (15), 5.80 (15) and 4.00 (16)°, respectively. It is twisted with respect to the terpy group with, for example, dihedral angle A/D being 24.48 (14)°. The mean plane of the N-oxylpyrroline is almost normal to the biphenyl ring F, making a dihedral angle of 86.57 (16)°, and it is inclined to pyridine ring A by 72.61 (15)°. The intra-molecular separation between the O atom of the nitroxyl group and the N atom of the central pyridine ring of the terpyridine group is 25.044 (3) Å. In the crystal, mol-ecules are linked by pairs of C-H⋯O hydrogen bonds, forming inversion dimers. The dimers stack along the c axis forming columns. Within and between the columns, the spaces are occupied by benzene mol-ecules. The shortest oxygen-oxygen separation between nitroxyl groups is 4.004 (4) Å. The details of the title compound are compared with those of the di-chloro-methane solvate (2) and with the structure of a related mol-ecule, 4'-{4-[(2,2,5,5-tetra-methyl-N-oxyl-3-pyrrolin-3-yl)ethyn-yl]phen-yl}-2,2':6',2''-terpyridine (3), which has an

  9. Ozonolysis at vegetation surfaces. a source of acetone, 4-oxopentanal, 6-methyl-5-hepten-2-one, and geranyl acetone in the troposphere

    NASA Astrophysics Data System (ADS)

    Fruekilde, P.; Hjorth, J.; Jensen, N. R.; Kotzias, D.; Larsen, B.

    The present study gives a possible explanation for the ubiquitous occurrence of 6-methyl-5-hepten-2-one and acetone in ambient air and reports for the first time on a widespread occurrence of geranyl acetone and 4-oxopentanal. We have conducted a series of laboratory experiments in which it is demonstrated that significant amounts of geranyl acetone, 6-methyl-5-hepten-2-one (6-MHO), 4-oxopentanal (4-OPA), and acetone are formed by the reaction of ozone with foliage of common vegetation in the Mediterranean area ( Quercus ilex>Citrus sinensis>Quercus suber>Quercus freinetto>Pinus pinea). In order to rule out biological formation, epicuticular waxes were extracted from the leaves, dispersed on glass wool and allowed to react with a flow of artificial air. Significant amounts of 6-MHO and 4-OPA were formed at ozone concentrations of 50-100 ppbv, but not at zero ozone. A number of terpenoids common in vegetation contain the structural element necessary for ozonolytic formation of 6-MHO. Two sesquiterpenes (nerolidol; farnesol), and a triterpene (squalene) selected as representative test compounds were demonstrated to be strong precursors for acetone, 4-OPA, and 6-MHO. Squalene was also a strong precursor for geranyl acetone. The atmospheric lifetime of geranyl acetone and 6-MHO is less than 1 h under typical conditions. For the present study, we have synthesized 4-OPA and investigated the kinetics of its gas-phase reaction with OH, NO 3, and O 3. A tropospheric lifetime longer than 17 h under typical conditions was calculated from the measured reaction rate constants, which explains the tropospheric occurrence of 4-OPA. It is concluded that future atmospheric chemistry investigations should included geranyl acetone, 6-MHO, and 4-OPA. In a separate experiment it was demonstrated that human skin lipid which contains squalene as a major component is a strong precursor for the four above-mentioned compounds plus nonanal and decanal. The accidental touching of material

  10. 47 CFR 25.136 - Licensing provisions for user transceivers in the 1.6/2.4 GHz, 1.5/1.6 GHz, and 2 GHz Mobile...

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... shipboard data message processing equipment. (3) Each MES shall be assigned a unique terminal identification... assignments from it. (5) All MESs that do not continuously monitor a separate signalling channel or signalling within the communications channel shall monitor the signalling channel at the end of each...

  11. Differential and angle-integrated cross sections for the 40Ca(n, α)37Ar reaction from 4.0 to 6.5 MeV

    NASA Astrophysics Data System (ADS)

    Han, Jinhua; Liu, Jiaming; Liu, Xiang; Fan, Xiao; Wang, Zhimin; Chen, Jinxiang; Zhang, Guohui; Gledenov, Yu. M.; Sedysheva, M. V.; Krupa, L.; Khuukhenkhuu, G.; Szalanski, P. J.

    2015-01-01

    Differential cross sections for the 40 Ca( n,) , and reactions are measured at neutron energies of 4.0, 4.5, 5.0, 5.5, 6.0 and 6.5MeV using a double-section gridded ionization chamber and two CaF2 samples. Monoenergetic neutrons were produced through the 2 H( d, n)3 He reaction with a deuterium gas target. A BF3 neutron counter was utilized to normalize the neutron flux among different measurements. The absolute value of neutron flux was calibrated using a 238U sample. Angle-integrated cross sections for the 40 Ca( n,) , and reactions are obtained from the integration of the differential data. Model calculations are performed using the TALYS-1.6 code and general agreement is achieved between measurements and calculations. Then the total 40Ca( n,)37Ar cross sections are derived from the angle-integrated cross sections combined with the code calculations. Present results are compared with existing measurements and evaluations.

  12. THE CARNEGIE HUBBLE PROGRAM: THE LEAVITT LAW AT 3.6 AND 4.5 {mu}m IN THE MILKY WAY

    SciTech Connect

    Monson, Andrew J.; Freedman, Wendy L.; Madore, Barry F.; Persson, S. E.; Scowcroft, Victoria; Seibert, Mark; Rigby, Jane R. E-mail: wendy@obs.carnegiescience.edu E-mail: persson@obs.carnegiescience.edu E-mail: mseibert@obs.carnegiescience.edu

    2012-11-10

    The Carnegie Hubble Program (CHP) is designed to calibrate the extragalactic distance scale using data from the post-cryogenic era of the Spitzer Space Telescope. The ultimate goal of the CHP is a systematic improvement in the distance scale leading to a determination of the Hubble constant to within an accuracy of 2%. This paper focuses on the measurement and calibration of the Galactic Cepheid period-luminosity (PL, Leavitt) relation using the warm Spitzer/IRAC 1 and 2 bands at 3.6 and 4.5 {mu}m. We present photometric measurements covering the period range 4-70 days for 37 Galactic Cepheids. Data at 24 phase points were collected for each star. Three PL relations of the form M = a(log (P) - 1) + b are derived. The method adopted here takes the slope a to be -3.31, as determined from the Spitzer Large Magellanic Cloud (LMC) data of Scowcroft et al. Using the geometric Hubble Space Telescope guide-star distances to 10 Galactic Cepheids, we find a calibrated 3.6 {mu}m PL zero point of -5.80 {+-} 0.03. Together with our value for the LMC zero point, we determine a reddening-corrected distance modulus of 18.48 {+-} 0.04 mag to the LMC. The mid-IR period-color diagram and the [3.6]-[4.5] color variation with phase are interpreted in terms of CO absorption at 4.5 {mu}m. This situation compromises the use of the 4.5 {mu}m data for distance determinations.

  13. [Cu4OCl6(DABCO)2]·0.5DABCO·4CH3OH (“MFU-5”): Modular synthesis of a zeolite-like metal-organic framework constructed from tetrahedral {Cu4OCl6} secondary building units and linear organic linkers

    NASA Astrophysics Data System (ADS)

    Liu, Ying-Ya; Grzywa, Maciej; Weil, Matthias; Volkmer, Dirk

    2010-01-01

    A novel metal-organic framework (MOF) based on a tetranuclear copper cluster and a linear organic ligand formulated as [Cu 4OCl 6(DABCO) 2] ·0.5DABCO ·4CH 3OH (denoted as MFU-5, MFU=Metal-Organic Framework, Ulm University; DABCO=1,4-diazabicyclo[2.2.2]octane), was prepared via solvothermal synthesis. In contrast with common MOF synthesis strategies, MFU-5 is assembled from pre-defined molecular secondary building units, i.e. {Cu 4OCl 6} moieties, which become the nodes of the coordination framework. The title compound was characterized by single crystal X-ray diffraction, variable temperature powder diffraction (VT-XRPD), thermal analysis, as well as IR- and UV/Vis spectroscopy. Crystal data for MFU-5: hexagonal, P6/ mcc (no. 192), a=25.645(9), c=17.105(11) Å, V=9742(8) Å 3, Z=12, 1690 structure factors, R[ F2>2 σ( F2)]=0.049. MFU-5 is a 3D metal-organic framework with 1D channels running along the c-axis hosting DABCO and methanol solvent molecules. The framework displays a zeolite-like structure constructed from mso cages, which represents the composite building units in the zeolites SSF, MSO and SZR. Two-fold interpenetration is observed between these building units. TG/DTA-MS and VT-XRPD characterization reveal a stepwise release of methanol and DABCO molecules upon heating, eventually resulting in a structural change into a non-porous material.

  14. Cytokine-induced iNOS and ERK1/2 inhibit adenylyl cyclase type 5/6 activity and stimulate phosphodiesterase 4D5 activity in intestinal longitudinal smooth muscle.

    PubMed

    Mahavadi, Sunila; Nalli, Ancy D; Kumar, Divya P; Hu, Wenhui; Kuemmerle, John F; Grider, John R; Murthy, Karnam S

    2014-08-15

    This study identified a distinctive pattern of expression and activity of adenylyl cyclase (AC) and phosphodiesterase (PDE) isoforms in mouse colonic longitudinal smooth muscle cells and determined the changes in their expression and/or activity in response to proinflammatory cytokines (IL-1β and TNF-α) in vitro and 2,4,6 trinitrobenzene sulphonic acid (TNBS)-induced colonic inflammation in vivo. AC5/6 and PDE4D5, expressed in circular muscle cells, were also expressed in longitudinal smooth muscle. cAMP formation was tightly regulated via feedback phosphorylation of AC5/6 and PDE4D5 by PKA. Inhibition of PKA activity by myristoylated PKI blocked phosphorylation of AC5/6 and PDE4D5 and enhanced cAMP formation. TNBS treatment in vivo and IL-1β and TNF-α in vitro induced inducible nitric oxide synthase (iNOS) expression, stimulated ERK1/2 activity, caused iNOS-mediated S-nitrosylation and inhibition of AC5/6, and induced phosphorylation of PDE4D5 and stimulated its activity. The resultant decrease in AC5/6 activity and increase in PDE4D5 activity decreased cAMP formation and smooth muscle relaxation. S-nitrosylation and inhibition of AC5/6 activity were reversed by the iNOS inhibitor 1400W, whereas phosphorylation and activation of PDE4D5 were reversed by the phosphatidylinositol 3-kinase inhibitor LY294002 and the ERK1/2 inhibitor PD98059. The effects of IL-1β or TNF-α on forskolin-stimulated cAMP formation and smooth muscle relaxation reflected inhibition of AC5/6 activity and activation of PDE4D5 and were partly reversed by 1400W or PD98059 and completely reversed by a combination of the two inhibitors. The changes in the cAMP/PKA signaling and smooth muscle relaxation contribute to colonic dysmotility during inflammation.

  15. 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa.

    PubMed

    Pinto, Donald J P; Orwat, Michael J; Quan, Mimi L; Han, Qi; Galemmo, Robert A; Amparo, Eugene; Wells, Brian; Ellis, Christopher; He, Ming Y; Alexander, Richard S; Rossi, Karen A; Smallwood, Angela; Wong, Pancras C; Luettgen, Joseph M; Rendina, Alan R; Knabb, Robert M; Mersinger, Lawrence; Kettner, Charles; Bai, Steven; He, Kan; Wexler, Ruth R; Lam, Patrick Y S

    2006-08-01

    Attempts to further optimize the pyrazole factor Xa inhibitors centered on masking the aryl aniline P4 moiety. Scaffold optimization resulted in the identification of a novel bicyclic pyrazolo-pyridinone scaffold which retained fXa potency. The novel bicyclic scaffold preserved all binding interactions observed with the monocyclic counterpart and importantly the carboxamido moiety was integrated within the scaffold making it less susceptible to hydrolysis. These efforts led to the identification of 1-[3-aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one 6f (BMS-740808), a highly potent (fXa Ki=30 pM) with a rapid onset of inhibition (2.7x10(7) M-1 s-1) in vitro, selective (>1000-fold over other proteases), efficacious in the AVShunt thrombosis model, and orally bioavailable inhibitor of blood coagulation factor Xa.

  16. A simple isocratic HPLC method for the simultaneous determination of sinensetin, eupatorin, and 3'-hydroxy-5,6,7,4'-tetramethoxyflavone in Orthosiphon stamineus extracts.

    PubMed

    Yam, Mun Fei; Mohamed, Elsnoussi Ali Hussin; Ang, Lee Fung; Pei, Li; Darwis, Yusrida; Mahmud, Roziahanim; Asmawi, Mohd Zaini; Basir, Rusliza; Ahmad, Mariam

    2012-08-01

    Orthosiphon stamineus extracts contain three flavonoids (3'-hydroxy-5,6,7,4'-tetramethoxyflavone, sinensetin, and eupatorin) as bioactive substances. Previous reported high performance liquid chromatography- ultraviolet (HPLC-UV) methods for the determination of these flavonoids have several disadvantages, including unsatisfactory separation times and not being well validated according to International Conference on Harmonisation of Technical Requirements for Registration of Pharmaceuticals for Human Use (ICH) standard guidelines. A rapid, specific reversed-phase HPLC method with isocratic elution of acetonitrile: isopropyl alcohol: 20mM phosphate buffer (NaH(2)PO(4)) (30:15:55, v/v) (pH 3.5) at a flow-rate of 1ml/minute, a column temperature of 25°C, and ultraviolet (UV) detection at 340 nm was developed. The method was validated and applied for quantification of different types of O stamineus extracts and fractions. The method allowed simultaneous determination of 3'-hydroxy-5,6,7,4'-tetramethoxyflavone, sinensetin, and eupatorin in the concentration range of 0.03052-250 μg/ml. The limits of detection and quantification, respectively, were 0.0076 and 0.061 μg/ml for 3'-hydroxy-5,6,7,4'-tetramethoxyflavone, 0.0153 and 0.122 μg/ml for sinensetin and 0.0305 and 0.122 μg/ml for eupatorin. The percent relative standard deviation (% RSD) values for intraday were 0.048-0.368, 0.025-0.135, and 0.05-0.476 for 3'-hydroxy-5,6,7,4'-tetramethoxyflavone, sinensetin, and eupatorin, respectively, and those for intraday precision were 0.333-1.688, 0.722-1.055, and 0.548-1.819, respectively. The accuracy for intraday were 91.25%-103.38%, 94.32%-109.56%, and 92.85%-109.70% for 3'-hydroxy-5,6,7,4'-tetramethoxyflavone, sinensetin, and eupatorin, respectively, and those for interday accuracy were 97.49%-103.92%, 103.58%-104.57%, and 103.9%-105.33%, respectively. The method was found to be simple, accurate and precise and is recommended for routine quality control analysis of O

  17. Neolignans with a Rare 2-Oxaspiro[4.5]deca-6,9-dien-8-one Motif from the Stem Bark of Cinnamomum subavenium.

    PubMed

    Lai, Yongji; Liu, Tingting; Sa, Rongjian; Wei, Xialan; Xue, Yongbo; Wu, Zhaodi; Luo, Zengwei; Xiang, Ming; Zhang, Yonghui; Yao, Guangmin

    2015-07-24

    Two pairs of racemic spirodienone neolignans with a rare 2-oxaspiro[4.5]deca-6,9-dien-8-one motif, named (±)-subaveniumins A (1) and B (2), were isolated from the bark of Cinnamomum subavenium. The chiral separation of the (+)-1, (-)-1, (+)-2, and (-)-2 enantiomers was accomplished via high-performance liquid chromatography on a chiral column. Their structures were elucidated using single-crystal X-ray diffraction and spectroscopic analyses (UV, IR, HRESIMS, and 1D and 2D NMR). The absolute configurations of the enantiomers were determined by comparing the experimental and calculated electronic circular dichroic spectra. The (+)-1, (-)-1, (+)-2, and (-)-2 enantiomers exhibited moderate inhibitory effects against NO production in RAW264.7 mouse macrophages induced by lipopolysaccharide, with IC50 values of 17.9, 5.6, 15.1, and 4.3 μM, respectively.

  18. catena-Poly[[[N-(4-amino-1,6-dihydro-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)-(S)-glutamato]hexaaquabarium]-mu-N-(4-amino-1,6-dihydro-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)-(S)-glutamato]: coordination polymer chains linked into a three-dimensional framework by N-H...O and O-H...O hydrogen bonds.

    PubMed

    López Garzón, Rafael; López León, M Dolores; Low, John N; Glidewell, Christopher

    2005-05-01

    In the title complex, [Ba(C10H12N5O6)2(H2O)6]n, the Ba atom is nine-coordinated by six water ligands and three carboxylate O atoms. The Ba2+ cations and the anionic glutamate ligands form coordination polymer chains, and these chains are linked by pairs of N-H...O hydrogen bonds and pairs of O-H...O hydrogen bonds to form a continuous three-dimensional framework of cations and anions, which is reinforced by hydrogen bonds involving the water molecules.

  19. ADP ribosylation factor 6 binding to phosphatidylinositol 4,5-bisphosphate-containing vesicles creates defects in the bilayer structure: an electron spin resonance study.

    PubMed Central

    Ge, M; Cohen, J S; Brown, H A; Freed, J H

    2001-01-01

    The effects of binding of myristoylated ADP ribosylation factor 6 (myr-ARF6), an activator of phospholipase D (PLD), to a model membrane were investigated using an electron spin resonance (ESR) labeling technique. Initial studies were conducted in vesicles composed of 1-palmitoyl-2-oleoyl phosphatidylethanolamine, dipalmitoylphosphatidylcholine, phosphatidylinositol 4,5-biphosphate (PIP(2)), and cholesterol. Recombinant ARF6 binding significantly enhances defects in both the headgroup and acyl-chain regions of the membrane, which are revealed by the emergence of sharp components in the spectra from a headgroup label, 1,2-dipalmitoylphosphatidyl-2,2,6,6-tetramethyl-1-piperidinyloxy-choline (DPPTC), and a chain label, 10PC, after myr-ARF6 binding. Binding of non-myristoylated ARF6 (non-ARF6) shows markedly reduced effects. Interestingly, no change in spectra from DPPTC was observed upon myr-ARF6 binding when PIP(2) in the vesicles was replaced by other negatively charged lipids, including phosphatidylinositol, phosphatidylserine, and phosphatidylglycerol, even when normalized for charge. The production of the sharp peak appears to be a specific event, because another GTP binding protein, CDC42, which binds PIP(2) and activates PLD, fails to induce changes in vesicle structure. These results suggest a previously unappreciated role for ARF in mediating a protein/lipid interaction that produces defects in lipid bilayers. This function may serve as an initial event in destabilizing membrane structure for subsequent membrane fusion or biogenesis of vesicles. PMID:11463641

  20. Determination of the local structure of CsBi4-xPbxTe6 (x = 0, 0.5) by X-ray absorption spectroscopy.

    PubMed

    Wakita, Takanori; Paris, Eugenio; Mizokawa, Takashi; Hacisalihoglu, Muammer Yasin; Terashima, Kensei; Okazaki, Hiroyuki; Proux, Olivier; Kieffer, Isabelle; Lahera, Eric; Del Net, William; Olivi, Luca; Takano, Yoshihiko; Muraoka, Yuji; Yokoya, Takayoshi; Saini, Naurang L

    2016-09-14

    We have studied the local structure and valence electronic unoccupied states of thermoelectric CsBi4Te6 and superconducting CsBi3.5Pb0.5Te6 (Tc ∼ 3 K) by extended X-ray absorption fine structure (EXAFS) and X-ray absorption near edge structure (XANES) measurements. The Bi-L3 edge EXAFS reveals wide Bi-Te distance distribution for both compounds indicating complex atomic arrangements in the studied system. The mean square relative displacements (MSRDs) of the Bi-Te bond distances appear largely increased in Pb substituted system due to larger overall local disorder, however, one of the Bi-Te bonds shows a reduced disorder. On the other hand, the Bi-L3 edge XANES is hardly affected by Pb substitution while the Te-L1 edge XANES reveals increased density of unoccupied Te 5p states. This suggests that the carriers introduced by the Pb substitution in CsBi4-xPbxTe6 preferentially goes on Te sites. Similarly, the Cs-L3 edge XANES also shows small changes due to Pb-substitution and reduced local disorder indicated by the reduced width of the Cs-L3 edge white line. We have also shown that the X-ray photoemission spectroscopy (XPS) measurements on various electronic core levels are in a qualitative agreement with the XANES results. These findings are consistent with carrier doping and a reduced disorder in one direction to be likely factors to drive the thermoelectric CsBi4Te6 into a bulk superconductor by Pb-substitution in CsBi4-xPbxTe6.

  1. (4bS,8aS)-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octa­hydro­phenan­thren-2-yl acetate

    PubMed Central

    Oubabi, Radouane; Auhmani, Aziz; Ait Itto, My Youssef; Auhmani, Abdelwahed; Daran, Jean-Claude

    2014-01-01

    The hemisynthesis of the title compound, C22H32O2, was carried out through direct acetyl­ation reaction of the naturally occurring diterpene totarol [systematic name: (4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexa­hydro­phen­an­thren-2-ol]. The mol­ecule is built up from three fused six membered rings, one saturated and two unsaturated. The central unsaturated ring has a half-chair conformation, whereas the other unsaturated ring displays a chair conformation. The absolute configuration is deduced from the chemical pathway. The value of the Hooft parameter [−0.10 (6)] allowed this absolute configuration to be confirmed. PMID:24765017

  2. Nqrs Data for C8H9KO6 [C8H5KO4·2(H2O)] (Subst. No. 1092)

    NASA Astrophysics Data System (ADS)

    Chihara, H.; Nakamura, N.

    This document is part of Subvolume A `Substances Containing Ag … C10H15' of Volume 48 `Nuclear Quadrupole Resonance Spectroscopy Data' of Landolt-Börnstein - Group III `Condensed Matter'. It contains an extract of Section `3.2 Data tables' of the Chapter `3 Nuclear quadrupole resonance data' providing the NQRS data for C8H9KO6 [C8H5KO4·2(H2O)] (Subst. No. 1092)

  3. FOUR IRAC SOURCES WITH AN EXTREMELY RED H - [3.6] COLOR: PASSIVE OR DUSTY GALAXIES AT z > 4.5?

    SciTech Connect

    Huang, J.-S.; Fazio, G. G.; Zheng, X. Z.; Rigopoulou, D.; Magdis, G.; Wang, T.

    2011-11-20

    We report the detection of four IRAC sources in the GOODS-South field with an extremely red color of H - [3.6] > 4.5. The four sources are not detected in the deep Hubble Space Telescope WFC3 H-band image with H{sub limit} = 28.3 mag. We find that only three types of SED templates can produce such a red H - [3.6] color: a very dusty SED with the Calzetti extinction of A{sub V} = 16 mag at z = 0.8; a very dusty SED with the SMC extinction of A{sub V} = 8 mag at z = 2.0- 2.2; and an 1 Gyr SSP with A{sub V} {approx} 0.8 at z = 5.7. We argue that these sources are unlikely dusty galaxies at z {<=} 2.2 based on absent strong MIPS 24 {mu}m emission. The old stellar population model at z > 4.5 remains a possible solution for the 4 sources. At z > 4.5, these sources have stellar masses of log(M{sub *}/M{sub Sun }) = 10.6-11.2. One source, ERS-1, is also a type-II X-ray QSO with L{sub 2-8keV} = 1.6 Multiplication-Sign 10{sup 44} erg s{sup -1}. One of the four sources is an X-ray QSO and another one is a HyperLIRG, suggesting a galaxy-merging scenario for the formation of these massive galaxies at high redshifts.

  4. The Evans Aldol-Prins cyclization: a general and stereoselective method for the synthesis of 2,3,4,5,6-pentasubstituted tetrahydropyrans.

    PubMed

    Álvarez-Méndez, Sergio J; García, Celina; Martín, Víctor S

    2016-02-25

    A general and stereoselective method to synthesize 2,3,4,5,6-pentasubstituted tetrahydropyrans in three steps starting from three different aldehydes is described. Key substrates β,γ-unsaturated N-acyloxazolidin-2-ones were subjected to an "Evans Aldol-Prins" protocol to generate five σ-bonds and five stereocenters in only a one-pot process with yields up to 60% and excellent stereoselectivities.

  5. The Solutions of the D-dimensional Schrodinger Equation for the Potential V(r) = ar-6+br-5+cr-4+dr-3+er-2+fr-1

    NASA Astrophysics Data System (ADS)

    Wahyulianti; Suparmi; Cari; Anwar, Fuad

    2017-01-01

    The solutions of the D-dimensional Schrodinger equation was solved by using Wavefunction Ansatz method. We used the form of potential as V(r) = ar-6+br-5+cr-4+dr-3+ er-2+fr-1 . The D-dimensional Schrodinger equation was separated to radial part and angular part. The radial part of D-dimensional Schrodinger equation solved using Wavefunction Ansatz method. We obtained the energy equation and the radial wavefunctions.

  6. Synthesis and structural characterization of La xSr 1-xMnO 2.6+δ (0.1< x<0.4) compounds displaying compressed octahedral coordination of Mn (4-5 x)+

    NASA Astrophysics Data System (ADS)

    Suescun, Leopoldo; Dabrowski, Bogdan; Remsen, Steven; Mais, James

    2009-01-01

    La xSr 1-xMnO 2.6+δ ( x=0.1-0.4) compounds have been obtained by low-temperature annealing of stoichiometric materials in hydrogen. La 0.1Sr 0.9MnO 2.6+δ ( δ=0.15) and La 0.3Sr 0.7MnO 2.6, tetragonal ( P4/ m), and La 0.2Sr 0.8MnO 2.6, pseudo-tetragonal monoclinic ( P2/ m), structures are isostructural with oxygen-vacancy-ordered Sr 5Mn 5O 13 ( a=b≈√{5}a, c≈ aP). La 0.4Sr 0.6MnO 2.6 shows cubic perovskite structure with disordered oxygen vacancies. In the vacancy-ordered (La xSr 1-x) 5Mn 5O 13 phases four out of five Mn cations are Mn 3+ and show a typical Jahn-Teller elongated pyramidal coordination while the fifth one Mn (4-5 x)+ , in octahedral environment, shows decreasing formal charge from Mn 4+ ( x=0) to Mn 2.5+x=0.3. This unusual selective doping of the octahedral site produces structural strain due to increasing size of the Mn (4-5 x)+ and, in the case of (La 0.2Sr 0.8) 5Mn 5O 13, the unusual compressed octahedral arrangement of oxygen atoms around it. The coordination geometry implies that either the d orbital is occupied, which would be a rare example of inverted occupancy of e g orbitals in manganites, or that disordered Mn 3+ apically elongated MnO 6 octahedra are present with normal electronic configuration dt3dx2-y20dz21, and the observed bond distances are the average of the long and intermediate in-plane Mn-O bonds. Several structural features favor the second case.

  7. (E)-3-(6-Nitro-benzo[d][1,3]dioxol-5-yl)-1-(2,4,6-trimethoxy-phen-yl)prop-2-en-1-one.

    PubMed

    Loghmani-Khouzani, Hossein; Abdul Rahman, Noorsaadah; Robinson, Ward T; Yaeghoobi, Marzieh; Kia, Reza

    2009-09-26

    In the mol-ecule of the title compound, C(19)H(17)NO(8), the benzodioxole unit is oriented at a dihedral angle of 61.45 (6)° with respect to the meth-oxy-substituted phenyl ring. The nitro group is not co-planar to the benzene ring to which it is attached, making a dihedral angle of 31.86 (17)°. In the crystal structure, inter-molecular C-H⋯O inter-actions link the mol-ecules into chains through R(2) (2)(8) ring motifs. The π⋯π contacts between the benzodioxole rings, [centroid-centroid distances = 3.7610 (9), 3.6613 (9) and 3.7975 (9) Å] may further stabilize the structure.

  8. 6-[6-(Pyridin-2-yl)-1,2,4,5-tetra­zin-3-yl]pyridin-3-amine monohydrate

    PubMed Central

    Broichhagen, Johannes; Klingl, Yvonne E.; Trauner, Dirk; Mayer, Peter

    2016-01-01

    The packing of the title compound, C12H9N7·H2O, is dominated by hydrogen bonding and π-stacking. Layers parallel to [010] are established by hydrogen bonds involving all amine donor functions and one of the water donor functions, while the remaining water donor function enables the stacking of the layers along [10-1], which is accompanied by π-stacking. In the molecule, the plane of the central tetra­zine ring forms angles of 5.33 (7) and 19.84 (8)° with the adjacent 3-amine-pyridine and pyridine rings, respectively. PMID:26958397

  9. A novel synthesis and pharmacological evaluation of a potential dopamine D1/D2 agonist: 1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline-6,7-diol.

    PubMed

    Liu, Danyang; Dijkstra, Durk; de Vries, Jan B; Wikström, Håkan V

    2008-03-15

    Previously, we have demonstrated that enone prodrugs of dopaminergic catecholamines represent a new type of dopamine (DA) agonist. Trans-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline-6,7-diol (TL-334), the active form of trans-1-propyl-2,3,4,4a,5,7,8,9,10,10a-decahydro-1H-benzo[g]quinolin-6-one (GMC-6650), in vivo showed an extremely potent dopaminergic activity. Here, we report a novel synthesis and a pharmacological evaluation of TL-334 by means of microdialysis.

  10. The structure-activity relationship study on 2-, 5-, and 6-position of the water soluble 1,4-dihydropyridine derivatives blocking N-type calcium channels.

    PubMed

    Yamamoto, Takashi; Niwa, Seiji; Ohno, Seiji; Tokumasu, Munetaka; Masuzawa, Yoko; Nakanishi, Chika; Nakajo, Akira; Onishi, Tomoyuki; Koganei, Hajime; Fujita, Shin-Ichi; Takeda, Tomoko; Kito, Morikazu; Ono, Yukitsugu; Saitou, Yuki; Takahara, Akira; Iwata, Seinosuke; Shoji, Masataka

    2008-09-01

    In order to find an injectable and selective N-type calcium channel blocker, we have performed the structure-activity relationship (SAR) study on the 2-, 5-, and 6-position of 1,4-dihydropyridine-3-carboxylate derivative APJ2708 (2), which is a derivative of Cilnidipine and has L/N-type calcium channel dual inhibitory activities. As a consequence of the optimization, 6-dimethylacetal derivative 7 was found to have an effective inhibitory activity against N-type calcium channels with more than 170-fold lower activity for L-type channel compared to that of APJ2708.

  11. ESA's Release 5 Gravity Field Model by the Direct Approach and its Part in the Combined Model EIGEN-6C4

    NASA Astrophysics Data System (ADS)

    Foerste, C.; Bruinsma, S.; Abrikosov, O.; Lemoine, J. M.; Marty, J. C.; Flechtner, F.; Dahle, C.; Neumayer, H.; Barthelmes, F.; König, R.; Balmino, G.; Biancale, R.

    2014-12-01

    GFZ Potsdam and GRGS Toulouse have a close cooperation in the field of global gravity field determination and both are members of the European GOCE Gravity Consortium and compute gravity fields on behalf of the European Space Agency. Here we present release 5 of the GOCE gravity field model by means of the Direct Approach (GOCE-DIR5), which was made with the GOCE data from the entire mission (Nov09 - Oct13) as well as with LAGEOS and GRACE data. Compared to release 4, GOCE data at the lower mission altitudes are included and the max d/o has been increased to 300. The 3-axes GOCE gradiometer gave gravity gradients that are measured with a high accuracy only within its measurement bandwidth of ~ 0.005 to 0.1 Hz. Thus, the gradient observation equations must be filtered which was done by a band pass filter of 8-120 sec. The GOCE GPS-SST data are only used to geolocate the gradients. The low-to-medium degree spherical harmonic coefficients of the gravity field are determined using GRACE as well as LAGEOS data from GRGS Release 3. All data are combined at normal equation level and a regularized solution is obtained by Cholesky decomposition. The GOCE-DIR5 data were used to make our latest combined model EIGEN-6C4. This is the 4th release of EIGEN-6C which was the very first combined gravity field model using GOCE data. EIGEN-6C4 is complete to d/o 2190 and was made from the GOCE-DIR5 data combined with DTU10 and EGM2008 surface gravity data. The combination of the different data types has been done on the basis of full normal equations up to d/o 370. In contrast to GOCE-DIR5 the satellite normal equation for EIGEN-6C4 contains 5 types of time variable parameters for each coefficient up to d/o 80. The coefficients beyond deg 370 were obtained from a block diagonal normal equation from the terrestrial data only. The comparison of test results (orbit computation, GPS leveling, geostrophic current speeds based on SVP buoy velocity data) of GOCE-DIR5 and EIGEN-6C4 with

  12. Classification of Proteus vulgaris biogroup 3 with recognition of Proteus hauseri sp. nov., nom. rev. and unnamed Proteus genomospecies 4, 5 and 6.

    PubMed

    O'Hara, C M; Brenner, F W; Steigerwalt, A G; Hill, B C; Holmes, B; Grimont, P A; Hawkey, P M; Penner, J L; Miller, J M; Brenner, D J

    2000-09-01

    Strains traditionally identified as Proteus vulgaris formed three biogroups. Biogroup 1, characterized by negative reactions for indole production, salicin fermentation and aesculin hydrolysis, is now known as Proteus penneri. Biogroup 2, characterized by positive reactions for indole, salicin and aesculin, was shown by DNA hybridization (hydroxyapatite method) to be a genetic species separate from biogroup 1 and from biogroup 3 which is positive for indole production and negative for salicin and aesculin. In this study, 52 strains were examined, of which 36 strains were Proteus vulgaris biogroup 3, which included the current type strain of the species P. vulgaris (ATCC 29905T), and compared to seven strains of Proteus vulgaris biogroup 2 and nine type strains of other species in the genera Proteus, Providencia and Morganella. By DNA hybridization, these 36 strains were separated into four distinct groups, designated as Proteus genomospecies 3, 4, 5 and 6. DNAs within each separate Proteus genomospecies were 74-99% related to each other in 60 degrees C hybridization reactions with < or = 4.5% divergence between related sequences. Proteus genomospecies 3 contained the former P. vulgaris type strain and one other strain and was negative in reactions for salicin fermentation, aesculin hydrolysis and deoxyribonuclease, unlike the reactions associated with strains considered as typical P. vulgaris which are positive in reactions for salicin, aesculin and DNase. Genomospecies 3 can be distinguished from Proteus genomospecies 4, 5 and 6 because it is negative for Jordan's tartrate. Proteus genomospecies 4, containing five strains, was differentiated from Proteus penneri, genomospecies 3 and 6 and most, but not all, strains of genomospecies 5, by its ability to ferment L-rhamnose. Proteus genomospecies 5 and 6, containing 18 and 11 strains, respectively, could not be separated from each other by traditional biochemical tests, by carbon source utilization tests or SDS

  13. Experimental and theoretical investigations of the sulfite-based polyoxometalate cluster redox series: alpha- and beta-[Mo(18)O(54)(SO(3))(2)](4-/5-/6-).

    PubMed

    Baffert, Carole; Boas, John F; Bond, Alan M; Kögerler, Paul; Long, De-Liang; Pilbrow, John R; Cronin, Leroy

    2006-11-15

    The synthesis, isolation and structural characterization of the sulfite polyoxomolybdate clusters alpha-(D(3h))(C(20)H(44)N)(4){alpha-[Mo(18)O(54)(SO(3))(2)]}CH(3)CN and beta-(D(3d))(C(20)H(44)N)(4){beta-[Mo(18)O(54)(SO(3))(2)]}CH(3)CN is presented. Voltammetric studies in acetonitrile (0.1 M Hx(4)NClO(4), Hx(4)N=tetra-n-hexylammonium) reveal the presence of an extensive series of six one-electron reduction processes for both isomers. Under conditions of bulk electrolysis, the initial [Mo(18)O(54)(SO(3))(2)](4-/5-) and [Mo(18)O(54)(SO(3))(2)](5-/6-) processes produce stable [Mo(18)O(54)(SO(3))(2)](5-) and [Mo(18)O(54)(SO(3))(2)](6-) species, respectively, and the same reduced species may be produced by photochemical reduction. Spectroelectrochemical data imply that retention of structural form results upon reduction, so that both alpha and beta isomers are available at each of the 4-, 5-, and 6-redox levels. However, the alpha isomer is the thermodynamically favored species in both the one- and two-electron-reduced states, with beta-->alpha isomerization being detected in both cases on long time scales (days). EPR spectra also imply that increasing localization of the unpaired electron occurs over the alpha- and beta-[Mo(18)O(54)(SO(3))(2)](5-) frameworks as the temperature approaches 2 K where the EPR spectra show orthorhombic symmetry with different g and hyperfine values for the alpha and beta isomers. Theoretical studies support the observation that it is easier to reduce the alpha cluster than the beta form and also provide insight into the driving force for beta-->alpha isomerization in the reduced state. Data are compared with that obtained for the well studied alpha-[Mo(18)O(54)(SO(4))(2))](4-) sulfate cluster.

  14. ADP-Ribosylation Factor 6 Regulates Mammalian Myoblast Fusion through Phospholipase D1 and Phosphatidylinositol 4,5-Bisphosphate Signaling Pathways

    PubMed Central

    Bach, Anne-Sophie; Enjalbert, Sandrine; Comunale, Franck; Bodin, Stéphane; Vitale, Nicolas; Charrasse, Sophie

    2010-01-01

    Myoblast fusion is an essential step during myoblast differentiation that remains poorly understood. M-cadherin–dependent pathways that signal through Rac1 GTPase activation via the Rho-guanine nucleotide exchange factor (GEF) Trio are important for myoblast fusion. The ADP-ribosylation factor (ARF)6 GTPase has been shown to bind to Trio and to regulate Rac1 activity. Moreover, Loner/GEP100/BRAG2, a GEF of ARF6, has been involved in mammalian and Drosophila myoblast fusion, but the specific role of ARF6 has been not fully analyzed. Here, we show that ARF6 activity is increased at the time of myoblast fusion and is required for its implementation in mouse C2C12 myoblasts. Specifically, at the onset of myoblast fusion, ARF6 is associated with the multiproteic complex that contains M-cadherin, Trio, and Rac1 and accumulates at sites of myoblast fusion. ARF6 silencing inhibits the association of Trio and Rac1 with M-cadherin. Moreover, we demonstrate that ARF6 regulates myoblast fusion through phospholipase D (PLD) activation and phosphatidylinositol 4,5-bis-phosphate production. Together, these data indicate that ARF6 is a critical regulator of C2C12 myoblast fusion and participates in the regulation of PLD activities that trigger both phospholipids production and actin cytoskeleton reorganization at fusion sites. PMID:20505075

  15. Synthesis and acetylcholinesterase/butyrylcholinesterase inhibition activity of 4-amino-2, 3-diaryl-5, 6, 7, 8-tetrahydrofuro(and thieno)[2, 3-b]-quinolines, and 4-amino-5, 6, 7, 8, 9-pentahydro-2, 3-diphenylcyclohepta[e]furo(and thieno)-[2, 3-b]pyridines.

    PubMed

    Marco, José L; De Los Ríos, Cristóbal; Carreiras, María C; Baños, Josep E; Badia, Albert; Vivas, Nuria M

    2002-07-01

    The acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibition activities of a series of 4-amino-2, 3-diaryl-5, 6, 7, 8-tetrahydrofuro[2, 3-b]quinolines (10-12)/4-amino-5, 6, 7, 8-tetrahydro-2, 3-diphenylthieno[2, 3-b]quinoline (14) and 4-amino-5, 6, 7, 8, 9-pentahydro-2, 3-diphenylcyclohepta[e]furo[2, 3-b]pyridine (13)/4-amino-5, 6, 7, 8, 9-pentahydro-2, 3-phenylcyclohepta[e]thieno[2, 3-b]pyridine (15) are described. These compounds are tacrine (THA) analogues which have been prepared either from readily available 2-amino-3-cyano-4, 5-diarylfurans (16-18) or from 2-amino-3-cyano-4, 5-diphenylthiophene (19), via Friedländer condensation with cyclohexanone or cycloheptanone. These compounds are competitive inhibitors for acetylcholinesterase, the more potent being compound (13) which is three-fold less active than tacrine. The butyrylcholinesterase inhibition activity is significant only in compounds 10 and133, which are ten-fold less active than tacrine. It is found that the products 11 and 12 strongly inhibit acetylcholinesterase, and show excellent selectivity regarding butyrylcholinesterase.

  16. Spectral optical properties of Cu2ZnSnS4 thin film between 0.73 and 6.5 eV.

    PubMed

    Li, Jian; Du, Hui; Yarbrough, John; Norman, Andrew; Jones, Kim; Teeter, Glenn; Terry, Fred Lewis; Levi, Dean

    2012-03-12

    A polycrystalline Cu2ZnSnS4 thin film was deposited on fused quartz by co-evaporation. The selected thickness was ~100 nm to avoid artifacts in its optical properties caused by thicker as-grown films. The composition and phase of the film were checked with x-ray fluorescence, Raman shift spectroscopy, scanning transmission electron microscopy, and energy dispersive x-ray spectroscopy. An improved spectroscopic ellipsometry methodology with two-side measurement geometries was applied to extract the complex dielectric function ε = ε1 + iε2 of the Cu2ZnSnS4 thin film between 0.73 and 6.5 eV. Five critical points were observed, at 1.32 (fundamental band gap), 2.92, 3.92, 4.96, and 5.62 eV, respectively. The ε spectra are in reasonable agreement with those from theoretical calculations.

  17. Preparation, spectroscopic properties, and structure of 1-Oxo-2,3,6-(D-penicillaminato-N,S,O)-4,5-(D-penicillaminato-N,S) technetium (V)

    SciTech Connect

    Franklin, K.J.; Howard-Lock, H.E.; Lock, C.J.L.

    1982-05-01

    1-Oxo-2,3,6-(D-penicillaminato-N,S,O)-4,5-(D-penicillaminato-N,S) technetium (V), TcO (C/sub 5/H/sub 9/NO/sub 2/S)(C/sub 5/H/sub 10/NO/sub 2/S), has been obtained as orthorhombic crystals: P2/sub 1/2/sub 1/2/sub 1/; a = 21.878 (5) A, b = 11.711 (2) A, c = 5.924 (1) A; Z = 4. Data were collected with Mo K..cap alpha.. radiation and a Syntex P2/sub 1/ diffractometer. The crystal structure was solved by standard methods and refined to R/sub 1/ = 0.0592 and R/sub 2/ = 0.0439 on the basis of 3401 independent reflections. The technetium is six-coordinate, being bonded to oxygen (Tc-O = 1.657 (4) A), the S, N, and O atoms of a D-penicillamine dianion deprotonated at S and O, and to the S and N atoms of a D-penicillamine anion deprotonated at S. The second Tc-O distance is longer (2.214 (4) A), comparable to the Tc-N distances (2.185 (5), 2.209 (6) A). Tc-S distances are normal (2.283 (2), 2.296 (2) A). The molecules are strongly hydrogen bonded from carboxylic acid to carboxylate into a helical chain in the crystal. NMR, vibrational, and electronic spectra are reported.

  18. Synthesis of guaia-4(5)-en-11-ol, guaia-5(6)-en-11-ol, aciphyllene, 1-epi-melicodenones C and E, and other guaiane-type sesquiterpenoids via the diastereoselective epoxidation of guaiol.

    PubMed

    Huang, An-Cheng; Sumby, Christopher J; Tiekink, Edward R T; Taylor, Dennis K

    2014-11-26

    The diastereomeric ratio of epoxidation of the internally bridged carbon-carbon double bond of guaiol (1a) is strongly influenced by the combined effects of the types of remote protecting groups on the hydroxyisopropyl side chain, choice of solvent, and epoxidizing reagent. This observation has allowed us to devise concise stereoselective syntheses of a range of guaiane-type sesquiterpenoids via an epoxidation, ring-opening/elimination, and functionality manipulation sequence. Natural products guaia-4(5)-en-11-ol (2a), guaia-5(6)-en-11-ol (3), and aciphyllene (4a) and epimers of the recently isolated natural products, 1-epi-guaia-4(5)-en-11-ol (2b), 1-epi-aciphyllene (4b), and 1-epi-melicodenones C (5a) and E (6a), were synthesized in good yields in relatively few steps.

  19. Structural elucidation of the Bi(2(n + 2))Mo(n)O(6(n + 1)) (n = 3, 4, 5 and 6) family of fluorite superstructures by transmission electron microscopy.

    PubMed

    Landa-Cánovas, Angel R; Vila, Eladio; Hernández-Velasco, Jorge; Galy, Jean; Castro, Alicia

    2009-08-01

    The cationic framework structure of a whole new family of compounds with the general formula Bi(2(n + 2))Mo(n)O(6(n + 1)) (n = 3, 4, 5 and 6) has been elucidated by transmission electron microscopy (TEM) methods. High-resolution transmission electron microscopy (HRTEM) has been used to postulate heavy-atom models based on the known structure of the n = 3 phase, Bi(10)Mo(3)O(24). These models were tested by HRTEM image simulation, electron diffraction and powder X-ray diffraction simulation methods which agreed with the experimental results. The four known phases of this family correspond to n = 3, 4, 5 and 6 members and all show fluorite superstructures. They consist of a common delta-Bi(2)O(3) fluorite-type framework, inside of which are distributed ribbons of {MoO(4)} tetrahedra which are infinite along b, one tetrahedron thick along c, and of variable widths of 3, 4, 5 or 6 {MoO(4)} tetrahedra along a depending on the family member (n value). These {MoO(4)} tetrahedra are isolated, i.e. without sharing any corner as in the [Bi(12)O(14)] columnar structural-type phase Bi[Bi(12)O(14)][MoO(4)](4)[VO(4)]. The structure of all these family members can be described as crystallographic shear derivatives from Aurivillius-type phases such as Bi(2)MoO(6), the n = infinity end member. All these compounds are good oxygen-ion conductors.

  20. Hydrogen-bonding patterns in bis[2,4,6-triazaniumylcyclohexane-1,3,5-tris(olate)-κ(3)O,O',O'']germanium(IV) tetrachloride hexahydrate.

    PubMed

    Neis, Christian; Morgenstern, Bernd; Hegetschweiler, Kaspar

    2016-01-01

    A first preliminary report on the crystal structure of a hydrated salt formulated as [Ge(taci)2]Cl4·13H2O (taci is 1,3,5-triamino-1,3,5-trideoxy-cis-inositol) appeared more than 20 years ago [Ghisletta (1994). PhD thesis, ETH Zürich. Switzerland]. At that time it was not possible to discriminate unambiguously between the positions of some of the chloride ions and water O atoms, and disorder was thus postulated. In a new determination, a conclusive scheme of hydrogen bonding proves to be a particularly appealing aspect of the structure. Single crystals of the title compound, C12H30GeN6O6(4+)·4Cl(-)·6H2O or [Ge(taci)2]2Cl8·12H2O, were grown from an aqueous solution by slow evaporation of the solvent. The two [Ge(taci)2](4+) cations exhibit a double-adamantane-type structure with exclusive O-atom coordination and approximate D3d symmetry. The taci ligands adopt a zwitterionic form with deprotonated hydroxy groups and protonated amino groups. Both cations are hydrogen bonded to six water molecules. The structure of the hydration shell of the two cations is, however, slightly different. The {[Ge(taci)2]·6H2O}(4+) aggregates are interlinked in all three dimensions by further hydrogen bonds of the types N-H...Cl...H-N, N-H...O(H)2...H-N, (Ge)O...H-O(H)...H-N, N-H...O(H)-H...Cl...H-N, (Ge)O...H-O-H...Cl...H-N, N-H...O(H)-H...Cl...H-(H)O...H-N, (Ge)O...H-O-H...Cl...H-(H)O...H-N and Ge(O)...H-O-H...Cl...H-O-H...O(Ge).

  1. New barium copper chalcogenides synthesized using two different chalcogen atoms: Ba2Cu(6-x)STe4 and Ba2Cu(6-x)Se(y)Te(5-y).

    PubMed

    Mayasree, Oottil; Sankar, Cheriyedath Raj; Assoud, Abdeljalil; Kleinke, Holger

    2011-05-16

    Ba(2)Cu(6-x)STe(4) and Ba(2)Cu(6-x)Se(y)Te(5-y) were prepared from the elements in stoichiometric ratios at 1123 K, followed by slow cooling. These chalcogenides are isostructural, adopting the space group Pbam (Z = 2), with lattice dimensions of a = 9.6560(6) Å, b = 14.0533(9) Å, c = 4.3524(3) Å, and V = 590.61(7) Å(3) in the case of Ba(2)Cu(5.53(3))STe(4). A significant phase width was observed in the case of Ba(2)Cu(6-x)Se(y)Te(5-y) with at least 0.17(3) ≤ x ≤ 0.57(4) and 0.48(1) ≤ y ≤ 1.92(4). The presence of either S or Se in addition to Te appears to be required for the formation of these materials. In the structure of Ba(2)Cu(6-x)STe(4), Cu-Te chains running along the c axis are interconnected via bridging S atoms to infinite layers parallel to the a,c plane. These layers alternate with the Ba atoms along the b axis. All Cu sites exhibit deficiencies of up to 26%. Depending on y in Ba(2)Cu(6-x)Se(y)Te(5-y), the bridging atom is either a Se atom or a Se/Te mixture when y ≤ 1, and the Te atoms of the Cu-Te chains are partially replaced by Se when y > 1. All atoms are in their most common oxidation states: Ba(2+), Cu(+), S(2-), Se(2-), and Te(2-). Without Cu deficiencies, these chalcogenides were computed to be small gap semiconductors; the Cu deficiencies lead to p-doped semiconducting properties, as experimentally observed on selected samples.

  2. H2 genotypes of G4P[6], G5P[7], and G9[23] porcine rotaviruses show super-short RNA electropherotypes.

    PubMed

    Nagai, Makoto; Shimada, Saya; Fujii, Yoshiki; Moriyama, Hiromitsu; Oba, Mami; Katayama, Yukie; Tsuchiaka, Shinobu; Okazaki, Sachiko; Omatsu, Tsutomu; Furuya, Tetsuya; Koyama, Satoshi; Shirai, Junsuke; Katayama, Kazuhiko; Mizutani, Tetsuya

    2015-04-17

    During group A rotavirus (RVA) surveillance of pig farms in Japan, we detected three RVA strains (G4P[6], G5P[7], and G9P[23] genotypes), which showed super-short RNA patterns by polyacrylamide gel electrophoresis, in samples from a healthy eight-day-old pig and two pigs of seven and eight days old with diarrhea from three farms. Reverse transcription PCR and sequencing revealed that the full-length NSP5 gene of these strains contained 952 or 945 nucleotides, which is consistent with their super-short electropherotypes. Due to a lack of whole genome data on Japanese porcine RVAs, we performed whole genomic analyses of the three strains. The genomic segments of these RVA strains showed typical porcine RVA constellations, except for H2 NSP5 genotype, (G4,5,9-P[6,7,23]-I5-R1-C1-M1-A8-N1-T1-E1-H2 representing VP7-VP4-VP6-VP1-VP2-VP3-NSP1-NSP2-NSP3-NSP4-NSP5 genes). In phylogenetic analyses, these porcine RVA strains clustered with porcine and porcine-like human RVA strains and showed a typical porcine RVA backbone, except for the NSP5 gene; however, intra-genotype reassortment events among porcine and porcine-like human RVA strains were observed. The NSP5 gene segments of these strains were clustered within the H2b genotype with super-short human RVA strains. The H2 genotype has to date only been identified in human and lapine RVA strains. Thus, to our knowledge, this report presents the first case of H2 NSP5 genotype showing a super-short RNA pattern in porcine RVA. These data suggest the possibility of interspecies transmission between pigs and humans and imply that super-short porcine RVA strains possessing H2 genotype are circulating among both asymptomatic and diarrheic porcine populations in Japan.

  3. Candu 6 severe core damage accident consequence analysis for steam generator tube rupture scenario using MAAP4-CANDU V4.0.5A: preliminary results

    SciTech Connect

    Petoukhov, S.M.; Awadh, B.; Mathew, P.M.

    2006-07-01

    This paper describes the preliminary results of the consequence analysis for a generic AECL CANDU 6 station, when it undergoes a postulated, low probability Steam Generator multiple Tube Rupture (SGTR) severe accident with assumed unavailability of several critical plant safety systems. The Modular Accident Analysis Program for CANDU (MAAP4-CANDU) code was used for this analysis. The SGTR accident is assumed to begin with the guillotine rupture of 10 steam generator tubes in one steam generator in Primary Heat Transport System (PHTS) loop 1. For the reference case, the following systems were assumed unavailable: moderator and shield cooling, emergency core cooling, crash cool-down, and main and auxiliary feed water. Two additional cases were analyzed, one with the crash cool-down system available, and another with the crash cool-down and the auxiliary feed water systems available. The three scenarios considered in this study show that most of the initial fission product inventory would be retained within the containment by various fission product retention mechanisms. For the case where the crash cool-down system was credited but the auxiliary feed water systems were not credited, the total mass of volatile fission products released to the environment including stable and radioactive isotopes was about four times more than in the reference case, because fission products could be released directly from the PHTS to the environment through the Main Steam Safety Valves (MSSVs), bypassing the containment. For the case where the crash cool-down and auxiliary feed water systems were credited, the volatile fission product release to the environment was insignificant, because the fission product release was substantially mitigated by scrubbing in the water pool in the secondary side of the steam generator (SG). (authors)

  4. DFT versus Møller-Plesset conformational profile and vibrational assignments of non- planar phenoxyacetic acid and 2,3,4,5,6-pentafluorophenoxyacetic acid

    NASA Astrophysics Data System (ADS)

    Badawi, Hassan M.

    2010-08-01

    The structural stability of phenoxyacetic acid and 2,3,4,5,6-pentafluorphenoxyacetic acid was investigated by the DFT-B3LYP and the ab initio MP2 calculations with the 6-311G ** basis set. For the parent acid the calculations were extended to the MP4(SDQ) level of theory. At the DFT-B3LYP level of calculation the planar Tttp ( transoid O dbnd C sbnd O sbnd H) was predicted to be about 0.5 and 1.3 kcal/mol lower in energy than the non-planar Cgcpp and Tgcpp ( cisoid O dbnd C sbnd O sbnd H) forms, respectively. At the MP2 and the MP4(SDQ) levels the Cgcpp form was predicted to be about 0.8 and 1.4 kcal/mol lower in energy than the Tgcpp and the Tttcp structures, respectively. On the basis of the Møller-Plesset calculations the Cgcpp and the Tgcpp conformations were adopted as the low and high energy structures of phenoxyacetic acid. The observed spectral intensities of phenoxyacetic acid were consistence with the Cgcpp conformation being the predominant form of the acid at room temperature. At the DFT and MP2 levels of theory 2,3,4,5,6-pentafluorophenoxyacetic acid was predicted to exist predominantly in the Cgcpp structure. The vibrational wavenumbers were computed at the B3LYP level of theory and tentative vibrational assignments were provided on the basis of combined theoretical and experimental infrared and Raman data of both molecules.

  5. Ligand binding studies, preliminary structure-activity relationship and detailed mechanistic characterization of 1-phenyl-6,6-dimethyl-1,3,5-triazine-2,4-diamine derivatives as inhibitors of Escherichia coli dihydrofolate reductase

    PubMed Central

    Srinivasan, Bharath; Tonddast-Navaei, Sam; Skolnick, Jeffrey

    2015-01-01

    Gram-negative bacteria are implicated in the causation of life-threatening hospital-acquired infections. They acquire rapid resistance to multiple drugs and available antibiotics. Hence, there is the need to discover new antibacterial agents with novel scaffolds. For the first time, this study explores the 1,3,5-triazine-2,4-diamine and 1,2,4-triazine-2,4-diamine group of compounds as potential inhibitors of E. coli DHFR, a pivotal enzyme in the thymidine and purine synthesis pathway. Using differential scanning fluorimetry, DSF, fifteen compounds with various substitutions on either the 3rd or 4th positions on the benzene group of 6,6-dimethyl-1-(benzene)-1,3,5-triazine-2,4-diamine were shown to bind to the enzyme with varying affinities. Then, the dose dependence of inhibition by these compounds was determined. Preliminary quantitative structure-activity relationship analysis and docking studies implicate the alkyl linker group and the sulfonyl fluoride group in increasing the potency of inhibition. 4-[4-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]butyl]benzenesulfonyl fluoride (NSC120927), the best hit from the study and a molecule with no reported inhibition of E. coli DHFR, potently inhibits the enzyme with a Ki value of 42.50 ± 5.34 nM, followed by 4-[6-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]hexyl]benzenesulfonyl fluoride(NSC132279), with a Ki value of 100.9 ± 12.7 nM. Detailed kinetic characterization of the inhibition brought about by five small-molecule hits shows that these inhibitors bind to the dihydrofolate binding site with preferential binding to the NADPH-bound binary form of the enzyme. Furthermore, in search of novel diaminotriazine scaffolds, it is shown that lamotrigine, a 1,2,4-triazine-3,5-diamine and a sodium-ion channel blocker class of antiepileptic drug, also inhibits E. coli DHFR. This is the first comprehensive study on the binding and inhibition brought about by diaminotriazines of a gram

  6. Poly[hexa-aqua-(μ9-cyclo-hexane-1,2,3,4,5,6-hexa-carboxyl-ato)trimanganese(II)].

    PubMed

    Sun, Weixuan; Zang, Hu; Quan, Chengshi

    2013-01-01

    The asymmetric unit of the title compound, [Mn3(C12H6O12)(H2O)6] n , comprises one Mn(II) ion, one third of a cyclo-hexane-1,2,3,4,5,6-hexa-carboxyl-ate anion and two aqua ligands. The anion is completed by application of a -3 axis. The Mn(II) ion is six-coordinated by six O atoms from two aqua ligands and three different cyclo-hexa-carboxyl-ate anions in an octa-hedral geometry. The six carboxyl-ate groups adopt a bridging bidentate mode to ligate the Mn(II) ions. Thus, each cyclo-hexane-1,2,3,4,5,6-hexa-carboxyl-ate anion adopts a μ9-connected mode, ligating nine different Mn(II) ions and forming a three-dimensional framework. In the framework, there are strong O-H⋯O hydrogen-bonding inter-actions, which further stabilize the crystal structure.

  7. Effects of Fabrication Parameters on Interface of Zirconia and Ti-6Al-4V Joints Using Zr55Cu30Al10Ni5 Amorphous Filler

    NASA Astrophysics Data System (ADS)

    Liu, Yuhua; Hu, Jiandong; Shen, Ping; Guo, Zuoxing; Liu, Huijie

    2013-09-01

    ZrO2 was brazed to Ti-6Al-4V using a Zr55Cu30Al10Ni5 (at.%) amorphous filler in a high vacuum at 1173-1273 K. The influences of brazing temperature, holding time, and cooling rate on the microstructure and shear strength of the joints were investigated. The interfacial microstructures can be characterized as ZrO2/ZrO2- x + TiO/(Zr,Ti)2(Cu,Ni)/(Zr,Ti)2(Cu,Ni,Al)/acicular Widmanstäten structure/Ti-6Al-4V. With the increase in the brazing temperature, both the thickness of the ZrO2- x + TiO layer and the content of the (Zr,Ti)2(Cu,Ni) phase decreased. However, the acicular Widmanstäten structure gradually increased. With the increase in the holding time, the (Zr,Ti)2(Cu,Ni) phase decreased, and the thickness of the (Zr,Ti)2(Cu,Ni) + (Zr,Ti)2(Cu,Ni,Al) layer decreased. In addition, cracks formed adjacent to the ZrO2 side under rapid cooling. The microstructures produced under various fabrication parameters directly influence the shear strength of the joints. When ZrO2 and Ti-6Al-4V couples were brazed at 1173 K for 10 min and then cooled at a rate of 5 K/min, the maximum shear strength of 95 MPa was obtained.

  8. Evaluation of the anticonvulsant activity of 6-(4-chlorophenyoxy)-tetrazolo[5,1-a]phthalazine in various experimental seizure models in mice.

    PubMed

    Sun, Xian-Yu; Wei, Cheng-Xi; Deng, Xian-Qing; Sun, Zhi-Gang; Quan, Zhe-Shan

    2010-01-01

    This study investigated the anticonvulsant activity of a new phthalazine tetrazole derivative, QUAN-0808 (6-(4-chlorophenoxy)-tetrazolo[5,1-a]phthalazine), in the mouse maximal electroshock (MES) seizure model. The neurotoxicity of QUAN-0808 was investigated using the rotarod neurotoxicity test in mice. QUAN-0808 exhibited higher activity (median effective dose, ED(50) = 6.8 mg/kg) and lower neurotoxicity (median toxic dose, TD(50) = 456.4 mg/kg), resulting in a higher protective index (PI = 67.1) compared with carbamazepine (PI = 6.4). In addition, QUAN-0808 exhibited significant oral anticonvulsant activity (ED(50) = 24 mg/kg) against MES-induced seizure with low neurotoxicity (TD(50) > 4500 mg/kg) in mice, resulting in a PI value of more than 187.5. QUAN-0808 was also tested in chemically induced animal models of seizure (pentylenetetrazole [PTZ], isoniazid [ISO], thiosemicarbazide [THIO] and 3-mercaptopropionic acid [3-MP]) to further investigate the anticonvulsant activity; QUAN-0808 produced significant anticonvulsant activity against seizures induced by ISO, THIO and 3-MP.

  9. Purification of rat kidney glucose 6-phosphate dehydrogenase, 6-phosphogluconate dehydrogenase, and glutathione reductase enzymes using 2',5'-ADP Sepharose 4B affinity in a single chromatography step.

    PubMed

    Adem, Sevki; Ciftci, Mehmet

    2012-01-01

    The enzymes of glucose 6-phosphate dehydrogenase (G6PD), 6-phosphogluconate dehydrogenase (6PGD), and glutathione reductase (GR) were purified from rat kidney in one chromatographic step consisting of the use of the 2',5'-ADP Sepharose 4B by using different elution buffers. This purification procedure was accomplished with the preparation of the homogenate and affinity chromatography on 2',5'-ADP Sepharose 4B. The purity and subunit molecular weights of the enzymes were checked on SDS-PAGE and purified enzymes showed a single band on the gel. The native molecular weights of the enzymes were found with Sephadex G-150 gel filtration chromatography. Using this procedure, G6PG, having the specific activity of 32 EU/mg protein, was purified 531-fold with a yield of 88%; 6PGD, having the specific activity of 25 EU/mg protein, was purified 494-fold with a yield of 73%; and GR, having the specific activity of 33 EU/mg protein, was purified 477-fold with a yield of 76%. Their native molecular masses were estimated to be 144 kDa for G6PD, 110 kDa for 6PGD, and 121 kDa for GR and the subunit molecular weights were found to be 68, 56, and 61 kDa, respectively. A new modified method to purify G6PD, 6PGD, and GR, namely one chromatographic step using the 2',5'-ADP Sepharose 4B, is described for the first time in this study. This procedure has several advantages for purification of enzymes, such as, rapid purification, produces high yield, and uses less chemical materials.

  10. Clinical Pharmacology of 3,4-Methylenedioxymethamphetamine (MDMA, “Ecstasy”): The Influence of Gender and Genetics (CYP2D6, COMT, 5-HTT)

    PubMed Central

    O’Mathúna, Brian; Torrens, Marta; Mustata, Cristina; Pérez-Mañá, Clara; Langohr, Klaus; Cuyàs, Elisabet; Carbó, Marcel·lí; de la Torre, Rafael

    2012-01-01

    The synthetic psychostimulant MDMA (±3,4-methylenedioxymethamphetamine, ecstasy) acts as an indirect serotonin, dopamine, and norepinephrine agonist and as a mechanism-based inhibitor of the cytochrome P-450 2D6 (CYP2D6). It has been suggested that women are more sensitive to MDMA effects than men but no clinical experimental studies have satisfactorily evaluated the factors contributing to such observations. There are no studies evaluating the influence of genetic polymorphism on the pharmacokinetics (CYP2D6; catechol-O-methyltransferase, COMT) and pharmacological effects of MDMA (serotonin transporter, 5-HTT; COMT). This clinical study was designed to evaluate the pharmacokinetics and physiological and subjective effects of MDMA considering gender and the genetic polymorphisms of CYP2D6, COMT, and 5-HTT. A total of 27 (12 women) healthy, recreational users of ecstasy were included (all extensive metabolizers for CYP2D6). A single oral weight-adjusted dose of MDMA was administered (1.4 mg/kg, range 75–100 mg) which was similar to recreational doses. None of the women were taking oral contraceptives and the experimental session was performed during the early follicular phase of their menstrual cycle. Principal findings show that subjects reached similar MDMA plasma concentrations, and experienced similar positive effects, irrespective of gender or CYP2D6 (not taking into consideration poor or ultra-rapid metabolizers) or COMT genotypes. However, HMMA plasma concentrations were linked to CYP2D6 genotype (higher with two functional alleles). Female subjects displayed more intense physiological (heart rate, and oral temperature) and negative effects (dizziness, sedation, depression, and psychotic symptoms). Genotypes of COMT val158met or 5-HTTLPR with high functionality (val/val or l/*) determined greater cardiovascular effects, and with low functionality (met/* or s/s) negative subjective effects (dizziness, anxiety, sedation). In conclusion, the contribution of

  11. Pump-probe photoelectron velocity-map imaging of autoionizing singly excited 4s{sup 1}4p{sup 6}np{sup 1}(n=7,8) and doubly excited 4s{sup 2}4p{sup 4}5s{sup 1}6p{sup 1} resonances in atomic krypton

    SciTech Connect

    Doughty, Benjamin; Haber, Louis H.; Leone, Stephen R.

    2011-10-15

    Pump-probe photoelectron velocity-map imaging, using 27-eV high-harmonic excitation and 786-nm ionization, is used to resolve overlapping autoionizing resonances in atomic krypton, obtaining two-photon photoelectron angular distributions (PADs) for singly and doubly excited states. Two features in the photoelectron spectrum are assigned to singly excited 4s{sup 1}4p{sup 6}np{sup 1} (n = 7,8) configurations and four features provide information about double excitation configurations. The anisotropy parameters for the singly excited 7p configuration are measured to be {beta}{sub 2} = 1.61 {+-} 0.06 and {beta}{sub 4} = 1.54 {+-} 0.16 while the 8p configuration gives {beta}{sub 2} = 1.23 {+-} 0.19 and {beta}{sub 4} = 0.60 {+-} 0.15. These anisotropies most likely represent the sum of overlapping PADs from states of singlet and triplet spin multiplicities. Of the four bands corresponding to ionization of doubly excited states, two are assigned to 4s{sup 2}4p{sup 4}5s{sup 1}6p{sup 1} configurations that are probed to different J-split ion states. The two remaining doubly excited states are attributed to a previously observed, but unassigned, resonance in the vacuum-ultraviolet photoabsorption spectrum. The PADs from each of the double excitation states are also influenced by overlap from neighboring states that are not completely spectrally resolved. The anisotropies of the observed double excitation states are reported, anticipating future theoretical and experimental work to separate the overlapping PADs into the state resolved PADs. The results can be used to test theories of excited state ionization.

  12. Molecular docking studies of (1E,3E,5E)-1,6-Bis(substituted phenyl)hexa-1,3,5-triene and 1,4-Bis(substituted trans-styryl)benzene analogs as novel tyrosinase inhibitors.

    PubMed

    Ha, Young Mi; Lee, Hye Jin; Park, Daeui; Jeong, Hyoung Oh; Park, Ji Young; Park, Yun Jung; Lee, Kyung Jin; Lee, Ji Yeon; Moon, Hyung Ryong; Chung, Hae Young

    2013-01-01

    We simulated the docking of the tertiary structure of mushroom tyrosinase with our compounds. From the structure-tyrosinase inhibitory activity relationship, it is notable that compounds 4, 8 and 11 showed similar or better activity rates than kojic acid which was used as a positive control. Compounds 17, 21, and 23 among benzene analogs that possess the same substituent showed significantly lower tyrosinase inhibitory effects. Therefore, we have confirmed that among the compounds showing better tyrosinase inhibitory effects than kojic acid, the compounds with triene analogs have better tyrosinase inhibitory effect than the compounds with benzene analogs. Docking simulation suggested the mechanism of compounds by several key residues which had possible hydrogen bonding interactions. The pharmacophore model underlined the features of active compounds, 4,4'-((1E,3E,5E)-hexa-1,3,5-triene-1,6-diyl)diphenol, 5,5'-((1E,3E,5E)-hexa-1,3,5-triene-1,6-diyl)bis(2-methoxy-phenol), and 5,5'-((1E,3E,5E)-hexa-1,3,5-triene-1,6-diyl)dibenzene-1,3-diol among triene derivatives which had several hydrogen bond groups on both terminal rings. The soundness of the docking results and the agreement with the pharmacophores suggest that it can be conveniently exploited to design inhibitors with an improved affinity for tyrosinase.

  13. Insights into Hydrocarbon Chain and Aromatic Ring Formation in the Interstellar Medium: Computational Study of the Isomers of C4H3+ C6H3+ and C6H5+ and Their Formation Pathways

    NASA Astrophysics Data System (ADS)

    Peverati, Roberto; Bera, Partha P.; Lee, Timothy J.; Head-Gordon, Martin

    2016-10-01

    Small hydrocarbons such as acetylene is present in circumstellar envelopes of carbon-rich stars, but the processes that yield larger molecules, and eventually polycyclic aromatic hydrocarbons (PAHs), remain poorly understood. To gain additional insight into the early steps of such processes, electronic structure calculations were performed on the potential energy surfaces of {{{C}}}4{{{{H}}}3}+, {{{C}}}6{{{{H}}}3}+ and {{{C}}}6{{{{H}}}5}+. The results establish reactive pathways from acetylene and its ion to formation of the first aromatic ring. We characterize the stable isomers, their spectroscopic properties, and many of the transition structures that represent barriers to isomerization. The pathways to stabilized {{{C}}}4{{{{H}}}3}+ and {{{C}}}6{{{{H}}}3}+ are most likely to arise from unimolecular decomposition of hot {{{C}}}4{{{{H}}}4}+ and {{{C}}}6{{{{H}}}4}+ by H atom elimination. By contrast, we found an ion-molecule pathway to {{{C}}}6{{{{H}}}5}+ to be very stable to fragmentation and elimination reactions even without collisional stabilization. This aromatic species is a good nucleation center for the growth of larger PAHs in interstellar conditions.

  14. Correlation of the solid-state reactivities of racemic 2,4(6)-di-O-benzoyl-myo-inositol 1,3,5-orthoformate and its 4,4'-bipyridine cocrystal with their crystal structures.

    PubMed

    Tamboli, Majid I; Bahadur, Vir; Gonnade, Rajesh G; Shashidhar, Mysore S

    2014-11-01

    Racemic 2,4(6)-di-O-benzoyl-myo-inositol 1,3,5-orthoformate, C21H18O8, (1), shows a very efficient intermolecular benzoyl-group migration reaction in its crystals. However, the presence of 4,4'-bipyridine molecules in its cocrystal, C21H18O8·C10H8N2, (1)·BP, inhibits the intermolecular benzoyl-group transfer reaction. In (1), molecules are assembled around the crystallographic twofold screw axis (b axis) to form a helical self-assembly through conventional O-H···O hydrogen-bonding interactions. This helical association places the reactive C6-O-benzoyl group (electrophile, El) and the C4-hydroxy group (nucleophile, Nu) in proximity, with a preorganized El···Nu geometry favourable for the acyl transfer reaction. In the cocrystal (1)·BP, the dibenzoate and bipyridine molecules are arranged alternately through O-H···N interactions. The presence of the bipyridine molecules perturbs the regular helical assembly of the dibenzoate molecules and thus restricts the solid-state reactivity. Hence, unlike the parent dibenzoate crystals, the cocrystals do not exhibit benzoyl-transfer reactions. This approach is useful for increasing the stability of small molecules in the crystalline state and could find application in the design of functional solids.

  15. Structural determination; vibration study and thermal decomposition of [C5H6N5]2SeO4ṡ2H2O

    NASA Astrophysics Data System (ADS)

    Ben Hassen, C.; Boujelbene, M.; Mhiri, T.

    2015-01-01

    The present paper reports the chemical synthesis, structure study, thermal analysis, and vibrational properties of new hybrid compound called: bis (adeninium) selenate bihydrates. It is crystallized in the triclinic system with P-1 space group and the following parameters a = 7.804(5) Å; b = 9.686 (5) Å; c = 11.771 (5) Å; α = 84.421(5)°; ß = 77.556(5)°; γ = 81.186 (5)°; Z = 2 and V = 856.7(8) Å3. The structure is built up from tunnels containing all the components of the structure and following to the c axis, linked via three types of hydrogen bonds (Nsbnd H…O, Nsbnd H…N and Osbnd H…O). The thermal decomposition of precursors studied by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC), indicate the existence of two mass loss region correspond to dehydration and degradation of the title compound, respectively. The existence of vibrational modes correspond to the organic and inorganic groups and water molecular are identified by the IR and Raman spectroscopy in the frequency ranges 400-4000 and 300-1600 cm-1, respectively.

  16. Spin glass behavior in LaCo1 -xRhxO3 (x =0.4 , 0.5, and 0.6)

    NASA Astrophysics Data System (ADS)

    Guo, H.; Manna, K.; Luetkens, H.; Hoelzel, M.; Komarek, A. C.

    2016-11-01

    We studied the magnetic ground state of Co/Rh-disordered LaCo1 -xRhxO3 (x =0.4 , 0.5, and 0.6) by means of powder neutron diffraction (PND), muon spin relaxation (μ SR ), ac susceptibility, isothermal magnetic relaxation, and heat capacity measurements. The dc magnetic susceptibility measurements exhibit a cusp around the freezing temperature Tf of all studied compounds. PND measurements show no indications of long-range magnetic ordering down to 4 K in all studied samples. μ SR experiments on these compounds show a peak in the muon spin relaxation rate around Tf. However, no spontaneous muon spin precession can be observed evidencing the short-range nature of the magnetic ordering. For the x =0.5 sample ac susceptibility measurements show that Tf shifts to higher temperatures with increasing frequency and becomes suppressed by a dc biasing field. All these observations indicate that the Co/Rh-disordered LaCo1 -xRhxO3 system is a spin glass for x =0.4 , 0.5, and 0.6.

  17. Discovery of [7-(2,6-dichlorophenyl)-5-methylbenzo [1,2,4]triazin-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]amine--a potent, orally active Src kinase inhibitor with anti-tumor activity in preclinical assays.

    PubMed

    Noronha, Glenn; Barrett, Kathy; Boccia, Antonio; Brodhag, Tessa; Cao, Jianguo; Chow, Chun P; Dneprovskaia, Elena; Doukas, John; Fine, Richard; Gong, Xianchang; Gritzen, Colleen; Gu, Hong; Hanna, Ehab; Hood, John D; Hu, Steven; Kang, Xinshan; Key, Jann; Klebansky, Boris; Kousba, Ahmed; Li, Ge; Lohse, Dan; Mak, Chi Ching; McPherson, Andrew; Palanki, Moorthy S S; Pathak, Ved P; Renick, Joel; Shi, Feng; Soll, Richard; Splittgerber, Ute; Stoughton, Silva; Tang, Suhan; Yee, Shiyin; Zeng, Binqi; Zhao, Ningning; Zhu, Hong

    2007-02-01

    We describe the identification of [7-(2,6-dichlorophenyl)-5-methylbenzo [1,2,4]triazin-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]amine (3), a potent, orally active Src inhibitor with desirable PK properties, demonstrated activity in human tumor cell lines and in animal models of tumor growth.

  18. K4Nb6O17·4.5H2O: a novel dual functional material with quick photoreduction of Cr(VI) and high adsorptive capacity of Cr(III).

    PubMed

    Ma, Yuli; Liu, Xiaoqing; Li, Yang; Su, Yiguo; Chai, Zhanli; Wang, Xiaojing

    2014-08-30

    A series of orthorhombic phase K4Nb6O17·4.5H2O was synthesized via a hydrothermal approach. When presented in an acidic pH range, K4Nb6O17·4.5H2O showed a strong ability in quick reduction from Cr(VI) to Cr(III). The resulted Cr(III) ions were removed by an effective adsorption through simply adjusting the solution pH from strong acidity to near neutrality, owing to the sample's unique nano-sheet structure with a wide layer spacing. The Cr(III) ions adsorbed onto samples were released again for reusing by eluting with 1molL(-1) HCl solution, and K4Nb6O17·4.5H2O regenerated by immersing in a KOH solution. The reduction efficiency of Cr(VI) was still up to 98% after irradiation for 60min, and the removal efficiency of Cr(III) ions was as high as 83% even after five cycles. Therefore, K4Nb6O17·4.5H2O is clearly demonstrated to be an excellent dual functional material with quick photoreduction of Cr(VI) and high adsorptive capacity of Cr(III). The relevant materials reported herein might be found various environment-related applications.

  19. Analysis of vibrational spectra of 4-amino-2,6-dichloropyridine and 2-chloro-3,5-dinitropyridine based on density functional theory calculations.