Science.gov

Sample records for 3 4 6

  1. 2,3,4,6-Tetrachlorophenol

    Integrated Risk Information System (IRIS)

    2,3,4,6 - Tetrachlorophenol ; CASRN 58 - 90 - 2 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncar

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

    Integrated Risk Information System (IRIS)

    2,2 ' , 3,3 ' , 4,4 ' , 5,5 ' , 6,6 ' - Decabromodiphenyl ether ( BDE - 209 ) ; CASRN 1163 - 19 - 5 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process

  3. 1,2,3,3',4',6'-Hexaacetyl-4,6-O-benzyl-idenesucrose.

    PubMed

    Brito-Arias, Marco A; Soto-Ortega, Miguel; García-Báez, Efrén V

    2011-01-01

    In the title compound, C(31)H(38)O(17), the 1,3-dioxane and pyran-oside rings both show (4)C(1) chair conformations while for the d-fructofuran-oside moiety an envelop 3E conformation is observed. The phenyl ring is oriented almost perpendicular to the 1,3-dioxane ring [dihedral angle = 79.3 (2)°], and the acetate groups are equatorial for the pyran-oside ring and axial for the furan-oside ring. The analysis of potential hydrogen bonds shows both intra- and inter-molecular C-H⋯O contacts to be present. PMID:21523142

  4. 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

  5. 6. GENERAL VIEW OF FURNACES No. 3 AND No. 4 ...

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

    6. GENERAL VIEW OF FURNACES No. 3 AND No. 4 TO THE LEFT OF THE FURNACES ARE THE ORE BRIDGE, THE TURBO-GENERATOR BUILDING, AND THE WATER FILTER TANKS. Jet Lowe, Photographer, 1989. - U.S. Steel Homestead Works, Blast Furnace Plant, Along Monongahela River, Homestead, Allegheny County, PA

  6. 40 CFR 721.9504 - Silane, triethoxy (3,3,4,4,5,5, 6,6,7,7,8,8,8-tridecafluorooctyl)-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Silane, triethoxy (3,3,4,4,5,5, 6,6,7... Significant New Uses for Specific Chemical Substances § 721.9504 Silane, triethoxy (3,3,4,4,5,5, 6,6,7,7,8,8,8... substance identified as silane, triethoxy (3,3,4,4,5, 5,6,6,7,7,8,8,8-tridecafluorooctyl)- (PMN...

  7. 40 CFR 721.9504 - Silane, triethoxy (3,3,4,4,5,5, 6,6,7,7,8,8,8-tridecafluorooctyl)-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Silane, triethoxy (3,3,4,4,5,5, 6,6,7... Significant New Uses for Specific Chemical Substances § 721.9504 Silane, triethoxy (3,3,4,4,5,5, 6,6,7,7,8,8,8... substance identified as silane, triethoxy (3,3,4,4,5, 5,6,6,7,7,8,8,8-tridecafluorooctyl)- (PMN...

  8. 40 CFR 721.9504 - Silane, triethoxy (3,3,4,4,5,5, 6,6,7,7,8,8,8-tridecafluorooctyl)-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Silane, triethoxy (3,3,4,4,5,5, 6,6,7... Significant New Uses for Specific Chemical Substances § 721.9504 Silane, triethoxy (3,3,4,4,5,5, 6,6,7,7,8,8,8... substance identified as silane, triethoxy (3,3,4,4,5, 5,6,6,7,7,8,8,8-tridecafluorooctyl)- (PMN...

  9. 40 CFR 721.9504 - Silane, triethoxy (3,3,4,4,5,5, 6,6,7,7,8,8,8-tridecafluorooctyl)-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Silane, triethoxy (3,3,4,4,5,5, 6,6,7... Significant New Uses for Specific Chemical Substances § 721.9504 Silane, triethoxy (3,3,4,4,5,5, 6,6,7,7,8,8,8... substance identified as silane, triethoxy (3,3,4,4,5, 5,6,6,7,7,8,8,8-tridecafluorooctyl)- (PMN...

  10. 40 CFR 721.9504 - Silane, triethoxy (3,3,4,4,5,5, 6,6,7,7,8,8,8-tridecafluorooctyl)-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Silane, triethoxy (3,3,4,4,5,5, 6,6,7... Significant New Uses for Specific Chemical Substances § 721.9504 Silane, triethoxy (3,3,4,4,5,5, 6,6,7,7,8,8,8... substance identified as silane, triethoxy (3,3,4,4,5, 5,6,6,7,7,8,8,8-tridecafluorooctyl)- (PMN...

  11. 35C NQR studies in 2,4,6-,2,3,6-, and 2,3,4-trichloro anisoles

    NASA Astrophysics Data System (ADS)

    Rukmani, K.; Ramakrishna, J.

    1985-02-01

    The chlorine-35 NQR frequencies and their temperature variation in 2,4,6-, 2,3,6- and 2,3,4-trichloro anisoles have been studied and compared with the corresponding chlorophenols with a view to studying the effect of hydrogen bonding. The observed frequencies have been assigned to the various chlorines with the help of the additive model of the substituent effect. The temperature dependence has been analysed in terms of the Bayer—Kushida—Brown models. The torsional frequencies and their temperature dependence have been calculated numerically under a two mode approximation. A comparison of the trichloro anisoles with the corresponding trichloro phenols has shown that the resonance frequency decreases due to hydrogen bonding while the torsional frequencies are not affected.

  12. 40 CFR 721.9503 - Silane, (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)trimethoxy-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Silane, (3,3,4,4,5,5,6,6,7,7,8,8,9,9... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9503 Silane, (3,3,4,4,5,5,6,6,7,7,8,8... subject to reporting. (1) The chemical substance identified as silane,...

  13. 40 CFR 721.9503 - Silane, (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)trimethoxy-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Silane, (3,3,4,4,5,5,6,6,7,7,8,8,9,9... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9503 Silane, (3,3,4,4,5,5,6,6,7,7,8,8... subject to reporting. (1) The chemical substance identified as silane,...

  14. 40 CFR 721.9503 - Silane, (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)trimethoxy-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Silane, (3,3,4,4,5,5,6,6,7,7,8,8,9,9... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9503 Silane, (3,3,4,4,5,5,6,6,7,7,8,8... subject to reporting. (1) The chemical substance identified as silane,...

  15. 40 CFR 721.9503 - Silane, (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)trimethoxy-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Silane, (3,3,4,4,5,5,6,6,7,7,8,8,9,9... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9503 Silane, (3,3,4,4,5,5,6,6,7,7,8,8... subject to reporting. (1) The chemical substance identified as silane,...

  16. 40 CFR 721.9503 - Silane, (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)trimethoxy-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Silane, (3,3,4,4,5,5,6,6,7,7,8,8,9,9... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9503 Silane, (3,3,4,4,5,5,6,6,7,7,8,8... subject to reporting. (1) The chemical substance identified as silane,...

  17. The CDK4/CDK6 inhibitor PD0332991 paradoxically stabilizes activated cyclin D3-CDK4/6 complexes.

    PubMed

    Paternot, Sabine; Colleoni, Bianca; Bisteau, Xavier; Roger, Pierre P

    2014-01-01

    CDK4 and CDK6 bound to D-type cyclins are master integrators of G1 phase cell cycle regulations by initiating the inactivating phosphorylation of the central oncosuppressor pRb. Because of their frequent deregulation in cancer, cyclin D-CDK4/6 complexes are emerging as especially promising therapeutic targets. The specific CDK4/6 inhibitor PD0332991 is currently tested in a growing number of phase II/III clinical trials against a variety of pRb-proficient chemotherapy-resistant cancers. We have previously shown that PD0332991 inhibits not only CDK4/6 activity but also the activation by phosphorylation of the bulk of cyclin D-CDK4 complexes stabilized by p21 binding. Here we show that PD0332991 has either a positive or a negative impact on the activation of cyclin D-CDK4/6 complexes, depending on their binding to p21. Indeed, whereas PD0332991 inhibits the phosphorylation and activity of p21-bound CDK4/6, it specifically stabilized activated cyclin D3-CDK4/6 complexes devoid of p21 and p27. After elimination of PD0332991, these activated cyclin D3-CDK4/6 complexes persisted for at least 24 h, resulting in paradoxical cell cycle entry in the absence of a mitogenic stimulation. This unsuspected positive effect of PD0332991 on cyclin D3-CDK4/6 activation should be carefully assessed in the clinical evaluation of PD0332991, which until now only involves discontinuous administration protocols. PMID:25486476

  18. 4,6-Dihy-droxy-4,6-dimethyl-1,3-diazinane-2-thione.

    PubMed

    Aliyeva, Khatira N; Maharramov, Abel M; Allahverdiyev, Mirze A; Gurbanov, Atash V; Brito, Iván

    2011-09-01

    In the title compound, C(6)H(12)N(2)O(2)S, the heterocyclic ring has a sofa conformation. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯O hydrogen-bond inter-action with graph-set motif S(6). In the crystal, mol-ecules are linked by O-H⋯S, N-H⋯S and N-H⋯O hydrogen-bond inter-actions, forming an extended two-dimensional framework parallel to the ac plane. PMID:22058933

  19. Photoluminescence properties of Eu(3+)/ Sm(3+) activated CaZr4(PO4)6 phosphors.

    PubMed

    Nair, Govind B; Dhoble, S J

    2016-09-01

    Solid state reaction method was employed for the synthesis of a series of CaZr4(PO4)6: Eu(3+)/Sm(3+) phosphors. The red-emitting CaZr4(PO4)6:Eu(3+) phosphors can be efficiently excited at 396 nm and thereby, exhibit a strong red luminescence predominantly corresponding to the electric dipole transition at 615 nm. Under 405 nm excitation, CaZr4(PO4)6:Sm(3+) phosphors display orange emission with color temperatures approximately around 2200 K. The acquired results reveal that CaZr4(PO4)6: RE(3+) (RE = Eu, Sm) phosphors could be potential candidates for red and orange emitting phosphor, respectively, for UV/blue-pump LEDs. PMID:27411525

  20. TAF4 Inactivation Reveals the 3 Dimensional Growth Promoting Activities of Collagen 6A3

    PubMed Central

    Duluc, Isabelle; Vicaire, Serge; Philipps, Muriel; Freund, Jean-Noel; Davidson, Irwin

    2014-01-01

    Collagen 6A3 (Col6a3), a component of extracellular matrix, is often up-regulated in tumours and is believed to play a pro-oncogenic role. However the mechanisms of its tumorigenic activity are poorly understood. We show here that Col6a3 is highly expressed in densely growing mouse embryonic fibroblasts (MEFs). In MEFs where the TAF4 subunit of general transcription factor IID (TFIID) has been inactivated, elevated Col6a3 expression prevents contact inhibition promoting their 3 dimensional growth as foci and fibrospheres. Analyses of gene expression in densely growing Taf4−/− MEFs revealed repression of the Hippo pathway and activation of Wnt signalling. The Hippo activator Kibra/Wwc1 is repressed under dense conditions in Taf4−/− MEFs, leading to nuclear accumulation of the proliferation factor YAP1 in the cells forming 3D foci. At the same time, Wnt9a is activated and the Sfrp2 antagonist of Wnt signalling is repressed. Surprisingly, treatment of Taf4−/− MEFs with all-trans retinoic acid (ATRA) restores contact inhibition suppressing 3D growth. ATRA represses Col6a3 expression independently of TAF4 expression and Col6a3 silencing is sufficient to restore contact inhibition in Taf4−/− MEFs and to suppress 3D growth by reactivating Kibra expression to induce Hippo signalling and by inducing Sfrp2 expression to antagonize Wnt signalling. All together, these results reveal a critical role for Col6a3 in regulating both Hippo and Wnt signalling to promote 3D growth, and show that the TFIID subunit TAF4 is essential to restrain the growth promoting properties of Col6a3. Our data provide new insight into the role of extra cellular matrix components in regulating cell growth. PMID:24498316

  1. Solvothermal indium fluoride chemistry: Syntheses and crystal structures of K 5In 3F 14, β-(NH 4) 3InF 6 and [NH 4] 3[C 6H 21N 4] 2[In 4F 21

    NASA Astrophysics Data System (ADS)

    Jayasundera, Anil C. A.; Goff, Richard J.; Li, Yang; Finch, Adrian A.; Lightfoot, Philip

    2010-02-01

    The solvothermal syntheses and crystal structures of three indium fluorides are presented. K 5In 3F 14 ( 1) and β-(NH 4) 3InF 6 ( 2) are variants on known inorganic structure types chiolite and cryolite, respectively, with the latter exhibiting a complex and apparently novel structural distortion. [NH 4] 3[C 6H 21N 4] 2[In 4F 21] ( 3) represents a new hybrid composition displaying a unique trimeric metal fluoride building unit.

  2. UF6 and UF4 in liquid ammonia: [UF7(NH3)]3- and [UF4(NH3)4].

    PubMed

    Kraus, Florian; Baer, Sebastian A

    2009-08-17

    From the reaction of uranium hexafluoride UF6 with dry liquid ammonia, the [UF7(NH3)]3- anion and the [UF4(NH3)4] molecule were isolated and identified for the first time. They are found in signal-green crystals of trisammonium monoammine heptafluorouranate(IV) ammonia (1:1; [NH4]3[UF7(NH3)].NH3) and emerald-green crystals of tetraammine tetrafluorouranium(IV) ammonia (1:1; [UF4(NH3)4].NH3). [NH4]3[UF7(NH3)].NH3 features discrete [UF7(NH3)]3- anions with a coordination geometry similar to a bicapped trigonal prism, hitherto unknown for U(IV) compounds. The emerald-green [UF4(NH3)4].NH3 contains discrete tetraammine tetrafluorouranium(IV) [UF4(NH3)4] molecules. [UF4(NH3)4].NH3 is not stable at room temperature and forms pastel-green [UF4(NH3)4] as a powder that is surprisingly stable up to 147 degrees C. The compounds are the first structurally characterized ammonia complexes of uranium fluorides. PMID:19585645

  3. 5-(3,4-Dimethyl-benzyl-idene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2011-06-01

    The title compound, C(15)H(16)O(4), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 3,4-dimethyl-benzaldehyde in ethanol. The 1,3-dioxane ring exhibits an envelope conformation. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O hydrogen bonds, forming chains parallel to the b axis. PMID:21754745

  4. 6. PART 3 OF 3 PART PANORAMA WITH NOS. CA265J4 ...

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

    6. PART 3 OF 3 PART PANORAMA WITH NOS. CA-265-J-4 AND CA-265-J-5 OF FIGUEROA STREET AND LOS ANGELES RIVER VIADUCTS. NOTE ARROYO SECO CHANNEL ENTERING LOS ANGELES RIVER UNDER RAILROAD TRESTLE AT RIGHT. LOOKING 268°W. - Arroyo Seco Parkway, Figueroa Street Viaduct, Spanning Los Angeles River, Los Angeles, Los Angeles County, CA

  5. 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.

  6. Teachers Teaching Teachers (T3)[TM]. Volume 4, Number 6

    ERIC Educational Resources Information Center

    von Frank, Valerie, Ed.

    2009-01-01

    "Teachers Teaching Teachers" ("T3") focuses on coaches' roles in the professional development of teachers. Each issue also explores the challenges and rewards that teacher leaders encounter. This issue includes: (1) Values and Clarity Build Classroom Language (Valerie von Frank); (2) Tools: Identifying and Clarifying Beliefs about Learning; (3)…

  7. Inositol 1,3,4,6-tetrakisphosphate mobilizes calcium in Xenopus oocytes with high potency.

    PubMed Central

    Ivorra, I; Gigg, R; Irvine, R F; Parker, I

    1991-01-01

    Injection of Ins(1,3,4,6)P4 into Xenopus oocytes evoked Ca2(+)-dependent membrane currents with a potency 5-10 times less than Ins(1,4,5)P3, whereas Ins(1,3,4)P3 and Ins(1,3,4,5,6)P5 were almost ineffective. Responses to Ins(1,3,4,6)P4 arose through liberation of intracellular Ca2+ and through entry of extracellular Ca2+. These results, together with the observation that Ins(1,3,4,6)P4 facilitated responses to Ins(1,4,5)P3, suggests that both of these compounds may act on the same intracellular receptors. PMID:1991032

  8. 3,4,6-Trimethyl-1-phenyl-1H-pyrazolo­[3,4-b]pyridine

    PubMed Central

    Hamri, Salha; Hafid, Abderrafia; Zouihri, Hafid; Lazar, Saïd; Khouili, Mostafa

    2010-01-01

    In the title compound, C15H15N3, the 1H-pyrazolo­[3,4-b]pyridine system and the phenyl ring are each individually planar, with r.m.s. deviations of 0.017 (2) and 0.011 (2) Å, respectively; the dihedral angle between the two aromatic systems is 9.33 (10)°. The crystal packing is stabilized by offset π–π stacking between parallel pyrazolo­[3,4-b]pyridine ring systems [face-to-face distance = 3.449 (6) Å]. PMID:21588287

  9. Reactions of organyl and silyl alanes with 1,3,4,5,6-pentamethyl-2-aminoborazine.

    PubMed

    Fan, Maomin; Duesler, Eileen N; Nöth, Heinrich; Paine, Robert T

    2010-03-15

    The reactions of (Me(3)Si)(3)Al, Me(3)Al, Et(3)Al, and i-Bu(3)Al with 1,3,4,5,6-pentamethyl-2-aminoborazine have been examined. An amine alane adduct (Me(3)Si)(3)Al.NH(2)B(3)(Me)(2)N(3)Me(3) (1) and several elimination products [(Me(3)Si)(2)AlN(H)B(3)(Me)(2)N(3)Me(3)](2) (2), [(Me(3)SiAl)(4)(Me(3)SiN)(3)NH] (3), [Me(2)AlN(H) B(3)(Me)(2)N(3)Me(3)](2) (4), [Et(2)AlN(H) B(3)(Me)(2)N(3)Me(3)](2) (5), and [i-Bu(2)AlN(H) B(3)(Me)(2)N(3)Me(3)](2) (6) have been isolated. Compounds 1, 2, 4-6 have been spectroscopically characterized, and single crystal X-ray diffraction structure determinations have been completed for 1-4 and 6. The molecular chemistry provides insight into the reaction of Me(3)Al and 1,3,5-N-trimethyl-2,4,6-B-triaminoborazine that, upon pyrolysis, produces AlN/BN composite ceramic materials. PMID:20158196

  10. Synthesis of 1,3,4-thiadiazole, 1,3,4-thiadiazine, 1,3,6-thiadiazepane and quinoxaline derivatives from symmetrical dithiobiureas and thioureidoethylthiourea derivatives.

    PubMed

    Hassan, Alaa A; Mourad, Aboul-Fetouh; El-Shaieb, Kamal M; Abou-Zied, Ashraf H

    2005-01-01

    Reactions of N,N;-disubstituted hydrazinecarbothioamides 8a-c and substituted thioureidoethylthioureas 9a-c with 2,3,5,6-tetrachloro-1,4-benzoquinone (chloranil, 10a) and 2,3,5,6-tetrabromo-1,4-benzoquinone (bromanil, 10b) to form N,N;-disubstituted [1,3,4]thiadiazole-2,5-diamines 11a-c, 6,7-dichloro-3-substituted amino-1H-benzo[1,3,4]- thiadiazine-5,8-diones 12a-c, 2,3,7,8-tetrahalothianthrene-1,4,6,9-tetraones 13a,b, 5,6,8- trihalo-7-oxo-3,7-dihydro-2H-quinoxaline-1-carbothioic acid substituted amides 14a-c, 15a-c and 7-substituted imino-[1,3,6]thiadiazepane-3-thiones 16a-c are reported. Rationales for the observed conversions are presented. PMID:18007352

  11. 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...

  12. COMPARISONS FOR RAMS MODELS (V3A, V4.3 AND V6.0)

    SciTech Connect

    Chen, K

    2007-08-30

    The Regional Atmospheric Modeling System (RAMS) is an atmospheric numerical model developed by scientists at Colorado State University and the ASTER Division of Mission Research Corporation for simulating and forecasting meteorological phenomena. RAMS v3a and v4.3 are being used by the Savannah River National Laboratory (SRNL) as an operational tool for weather forecast and emergency response for the Savannah River Site (SRS). ATmospheric, Meteorological, and Environmental Technologies (ATMET) is now the proprietor of RAMS. The latest upgrade (v6.0) was officially released on January 11, 2006. ATG plans to eventually replace the RAMS v3a and v4.3 with the RAMS v6.0 for operational site forecasting if the newest version provides a significant improvement in the numerical forecast. A study to compare the three model (v3a, v4.3 and v6.0) results with respect to surface stations observations was conducted and is the subject of this report. Two cases were selected for simulation by these three RAMS models. One simulation started at 0 Z on April 3, 2007 and represents a warm weather case (high temperature of 26 C and low temperature of 16 C) at SRS, while the other simulation started at 0 Z on April 7, 2007 and represents a cold weather case (high temperature of 9 C and low temperature of -1 C) at SRS. The wind speeds, wind directions, temperatures and the dew point temperatures predicted by the three RAMS models were interpolated to 46 surface observation locations. The interpolated results were compared with the observation data. Statistically, the differences between the three model results were very small. For the present configurations, the predictions from RAMS v6.0 are no better than the older models with the exception of wind direction. The proposed path forward would be to fine tune the RAMS v6.0 model input parameters to improve the predictions. This should also provide insights into current weaknesses in all RAMS versions.

  13. Regulation of Ins(3,4,5,6)P(4) signaling by a reversible kinase/phosphatase.

    PubMed

    Ho, Melisa W Y; Yang, Xiaonian; Carew, Mark A; Zhang, Tong; Hua, Len; Kwon, Yong-Uk; Chung, Sung-Kee; Adelt, Stephan; Vogel, Günter; Riley, Andrew M; Potter, Barry V L; Shears, Stephen B

    2002-03-19

    Regulation of Cl(-) channel conductance by Ins(3,4,5,6)P(4) provides receptor-dependent control over salt and fluid secretion, cell volume homeostasis, and electrical excitability of neurones and smooth muscle. Ignorance of how Ins(3,4,5,6)P(4) is synthesized has long hindered our understanding of this signaling pathway. We now show Ins(3,4,5,6)P(4) synthesis by Ins(1,3,4,5,6)P(5) 1-phosphatase activity by an enzyme previously characterized as an Ins(3,4,5,6)P(4) 1-kinase. Rationalization of these phenomena with a ligand binding model unveils Ins(1,3,4)P(3) as not simply an alternative kinase substrate, but also an activator of Ins(1,3,4,5,6)P(5) 1-phosphatase. Stable overexpression of the enzyme in epithelial monolayers verifies its physiological role in elevating Ins(3,4,5,6)P(4) levels and inhibiting secretion. It is exceptional for a single enzyme to catalyze two opposing signaling reactions (1-kinase/1-phosphatase) under physiological conditions. Reciprocal coordination of these opposing reactions offers an alternative to general doctrine that intracellular signals are regulated by integrating multiple, distinct phosphatases and kinases. PMID:11909533

  14. Luminescence properties of Ca4Y6(SiO4)6O:RE3+ (RE = Eu, Tb, Dy, Sm and Tm) under vacuum ultraviolet excitation

    NASA Astrophysics Data System (ADS)

    Wen, Yan; Wang, Yuhua; Liu, Bitao; Zhang, Feng

    2012-03-01

    The vacuum ultraviolet excited luminescent properties of Eu3+, Tb3+, Dy3+, Sm3+ and Tm3+ in the matrices of Ca4Y6(SiO4)6O were investigated. The bands at about 173 nm in the vacuum ultraviolet excited spectra were attributed to host lattice absorption of the matrix Ca4Y6(SiO4)6O. For Eu3+-doped samples, the O2- → Eu3+ CTB was identified at 258 nm. Typical 4f-5d absorption bands in the region of 195-300 nm were observed in Tb3+-doped samples. For Dy3+-doped and Sm3+-doped samples, the broad excitation bands consisted of host absorptions, CTB and f-d transition. For Tm3+-doped samples, the O2- → Tm3+ CTB was located at 191 nm. About the color purity and emission intensity, Ca4Y6(SiO4)6O:Tb3+ is an attractive candidate of green light PDP phosphor, and Ca4Y6(SiO4)6O:Dy3+ has potential application in the field of mercury-free lamps.

  15. 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.

  16. Spectroscopic information of 6Li from elastic scattering of deuterons, 3He and 4He by 6Li

    NASA Astrophysics Data System (ADS)

    Amar, A.

    2014-07-01

    The elastic scattering of deuterons, 3He and 4He on 6Li at different incident energies have been analyzed in the framework of the optical model (OM) using ECIS88 as well as SPI GENOA codes. The optical potential parameters were extracted in the phenomenological treatment. A good agreement between theoretical and experimental differential cross-sections was obtained in whole angular range. Parameters for real part of potential have been also calculated microscopically with double-folding model for the d, 3He and 4He scattering, respectively, using DFPOT code. The elastic transfer mechanism has been studied by coupled reaction channel (CRC) method using FRESCO code. Spectroscopic amplitudes of 6Li ≡ t + 3He and 6Li ≡ α + d configurations have been extracted from d, 3He and 4He scattering on 6Li at wide energy range. A comparison between spectroscopic amplitudes obtained from deuteron and α elastically scattering from 6Li has been made. The extracted spectroscopic amplitudes of 6Li ≡ 4He + d(SF = SA2) from 6Li(d, 6Li)d and 6Li(α, 6Li)α are not the same as expected theoretically.

  17. Low-temperature specific heat of magnetic superconductors Dy0.6Y0.4Rh3.85Ru0.15B4 and Dy0.6Y0.4Rh4B4

    NASA Astrophysics Data System (ADS)

    Terekhov, A. V.; Zolochevskii, I. V.; Ishchenko, L. A.; Zaleski, A.; Khlybov, E. P.; Lachenkov, S. A.

    2016-03-01

    Specific heat CM(T) of polycrystalline Dy0.6Y0.4Rh4B4 and Dy0.6Y0.4Rh3.85Ru0.15B4 was studied in the temperature range of 0.5-9 K and magnetic fields 0-10 kOe for the first time. It was found that the λ-anomaly in the specific heat exists at Tc ≈ 6 K for Dy0.6Y0.4Rh4B4 and at Tc ≈ 6.6 K for Dy0.6Y0.4Rh3.85Ru0.15B4. It is suppressed in a magnetic field and shifted to lower temperatures. Partial substitution of Rh by Ru enhances superconductivity, presumably, due to stronger inner magnetism of the dysprosium sublattice in Dy0.6Y0.4Rh4B4 as compared with Dy0.6Y0.4Rh3.85Ru0.15B4. Furthermore, it was observed that the molar heat capacity CM(T) of Dy0.6Y0.4Rh3.85Ru0.15B4 increases with decreasing temperature for T < 4 K. In Dy0.6Y0.4Rh4B4, an increase in CM(T) with decreasing temperature is accompanied by the appearance of a maximum at Tmax = 1.5 K, which might be a manifestation of the magnetic phase transition in the dysprosium subsystem at this temperature.

  18. 4-(4-fluoro-3-phenoxyphenyl)-6-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile and the 6-(4-methylphenyl)- analogue.

    PubMed

    Chopra, Deepak; Mohan, T P; Vishalakshi, B; Guru Row, T N

    2006-09-01

    The crystal structures of the title compounds, viz. C24H14F2N2O2, (I), and C25H17FN2O2, (II), respectively, have been determined in order to unravel the role of an ordered F atom in generating stable supramolecular assemblies. On changing the substitution from fluorine to a methyl group, C-H...F interactions are replaced by C-H...pi interactions, revealing the importance of such weak interactions when present alongside N-H...O and C-H...O hydrogen bonds. The dihedral angle between the planes of the 4-fluorophenyl ring and the pyridine ring is 26.8 (1) degrees in (I), while that between the planes of the 4-methylphenyl and pyridine rings is 29.5 (1) degrees in (II). PMID:16954636

  19. Synthesis, antiviral and cytotoxic activity of 6-bromo-2,3-disubstituted-4(3H)-quinazolinones.

    PubMed

    Dinakaran, Murugesan; Selvam, Periyaswamy; DeClercq, Erik; Sridhar, Seshaiah Krishnan

    2003-09-01

    In the present study, a series of 6-bromo-2,3-disubstitued-4(3H)-quinazolinones was synthesized by condensation of 6-bromo-2-substituted-benzoxazin-4-one with trimethoprim, pyrimethamine and lamotrigine. The chemical structures of the synthesized compounds were confirmed by means of IR, (1)H-NMR and mass spectral and elemental analysis. The antiviral activity and cytotoxicity of the compounds were tested in E(6)SM (Herpes simplex-1 KOS, Herpes simplex-1 TK-KOS ACV, Herpes simplex-2 G, Vaccinia virus, Vesicular stomatitis virus, Parainfluenza-3 virus, Reovirus-1, Sindbis virus, Coxsackie virus B4 and Punta Toro virus) and HeLa cell culture (Vesicular stomatitis virus, Coxsackie virus B4 and Respiratory syncyticla virus). Investigation of anti-HIV activity was done against replication of HIV-1 (HTLV-III B LAI) in MT-4 cells. 6-Bromo-2-phenyl-3-[(4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-4(3H)-quinazolinone (4) exhibited the most potent antiviral activity with a MIC of 1.92 microg/ml against vaccinia virus in E(6)SM cell culture. The other compounds did not exhibit antiviral activity nor afford significant cytoprotection to the E(6)SM and HeLa cell culture when challenged with the viruses. The study implies that 4 may possess activity against Pox viruses including variola. In the anti-HIV study, 6-bromo-2-methyl-3-[(4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-4(3H)-quinazolinone (3) and 6-bromo-2-phenyl-3-[(4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-4(3H)-quinazolinone (4) exhibited the least cytotoxic concentration (0.424, 0.461 microg/ml) which is an index of the infective viability of mock infected MT-4 cells with HIV-1. None of the compounds exhibited significant anti-HIV activity. PMID:12951471

  20. Peripheral Blood CCR4+CCR6+ and CXCR3+CCR6+ CD4+ T Cells Are Highly Permissive to HIV-1 Infection

    PubMed Central

    Gosselin, Annie; Monteiro, Patricia; Chomont, Nicolas; Diaz-Griffero, Felipe; Said, Elias A.; Fonseca, Simone; Wacleche, Vanessa; El-Far, Mohamed; Boulassel, Mohamed-Rachid; Routy, Jean-Pierre; Sekaly, Rafick-Pierre; Ancuta, Petronela

    2015-01-01

    There is limited knowledge on the identity of primary CD4+ T cell subsets selectively targeted by HIV-1 in vivo. In this study, we established a link between HIV permissiveness, phenotype/homing potential, and lineage commitment in primary CD4+ T cells. CCR4+CCR6+, CCR4+CCR6−, CXCR3+CCR6+, and CXCR3+CCR6− T cells expressed cytokines and transcription factors specific for Th17, Th2, Th1Th17, and Th1 lineages, respectively. CCR4+CCR6+ and CXCR3+CCR6+ T cells expressed the HIV coreceptors CCR5 and CXCR4 and were permissive to R5 and X4 HIV replication. CCR4+CCR6− T cells expressed CXCR4 but not CCR5 and were permissive to X4 HIV only. CXCR3+CCR6− T cells expressed CCR5 and CXCR4 but were relatively resistant to R5 and X4 HIV in vitro. Total CCR6+ T cells compared with CCR6− T cells harbored higher levels of integrated HIV DNA in treatment-naive HIV-infected subjects. The frequency of total CCR6+ T cells and those of CCR4+CCR6+ and CXCR3+CCR6+ T cells were diminished in chronically infected HIV-positive subjects, despite viral-suppressive therapy. A high-throughput analysis of cytokine profiles identified CXCR3+CCR6+ T cells as a major source of TNF-α and CCL20 and demonstrated a decreased TNF-α/IL-10 ratio in CXCR3+CCR6− T cells. Finally, CCR4+CCR6+ and CXCR3+CCR6+ T cells exhibited gut- and lymph node-homing potential. Thus, we identified CCR4+CCR6+ and CXCR3+CCR6+ T cells as highly permissive to HIV replication, with potential to infiltrate and recruit more CCR6+ T cells into anatomic sites of viral replication. It is necessary that new therapeutic strategies against HIV interfere with viral replication/persistence in discrete CCR6+ T cell subsets. PMID:20042588

  1. 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.

  2. 5-(4-Fluoro-benzyl-idene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2010-01-01

    The title compound, C(13)H(11)FO(4), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 4-fluoro-benz-alde-hyde in ethanol. The 1,3-dioxane ring adopts an envelope conformation. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds. PMID:21588707

  3. 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...

  4. Unimolecular reaction mechanisms involving C sub 3 H sub 4 , C sub 4 H sub 4 , and C sub 6 H sub 6 hydrocarbon species

    SciTech Connect

    Melius, C.F.; Miller, J.A. ); Evleth, E.M. . Dynamique des Interactions Moleculaires)

    1991-01-01

    The unimolecular rearrangement processes of unsaturated aliphatic hydrocarbons representative of intermediates in rich hydrocarbon flames have been investigated using the quantum chemical BAC-MP4 method. In particular, we have investigated the unimolecular reaction mechanisms involving (1) allene-cyclopropene-propyne rearrangement, (2) vinylacetylene pyrolysis leading to acetylene and diacetylene, and (3) various C{sub 6}H{sub 6} compounds, including 1,5-hexadiyne, 1,2,4,5-hexatetraene, and 1,2-hexadin-5-yne leading to 3,4-dimethylenecyclobutene, fulvene, benzene, 2-ethynyl-1,3-butadiene, and other C{sub 6}H{sub 6} species. Rate constants for various reaction steps give food agreement with available experimental measurements. The reaction mechanisms are also consistent with various deuterium isotope labeling experiments. The results indicate that many different types of reaction mechanisms occur, including concerted pathways involving carbene and vinylidene intermediates and insertion reactions of vinylidenes into C-H bonds and C-C multiple bonds. New decomposition pathways are presented for vinylacetylene pyrolysis, for conversion of 1,2-hexadien-5-yne to fulvene, and for conversion of fulvene to benzene.

  5. Asymmetric synthesis of bicyclo[4.3.1]decadienes and bicyclo[3.3.2]decadienes via [6 + 3] trimethylenemethane cycloaddition with tropones.

    PubMed

    Trost, Barry M; McDougall, Patrick J; Hartmann, Olaf; Wathen, Peter T

    2008-11-12

    The cyanosubstituted trimethylenemethane donor undergoes palladium-catalyzed [6 + 3] cycloaddition with a variety of tropones to yield bicyclo[4.3.1]decadienes in excellent regio-, diastereo-, and enantioselectivity. Products of the Pd-TMM [6 + 3] cycloaddition participate in a thermal [3,3] sigmatropic rearrangement to yield bicyclo[3.3.2]decadienes in good yield. PMID:18937462

  6. 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.

  7. Analysis of the Rotational Spectra of 2,3,4,5,6-PENTAFLUOROTOLUENE and 1-CHLORO-2,3,4,5,6-PENTAFLUOROBENZENE

    NASA Astrophysics Data System (ADS)

    Osthoff, Ashley A.; Peebles, Rebecca A.; Peebles, Sean A.; Grubbs, Garry S. Grubbs, II; Cooke, Stephen A.; Pate, Brooks H.; Neill, Justin L.; Muckle, Matt T.

    2009-06-01

    The microwave spectra of two substituted pentafluorobenzenes have been obtained. 2,3,4,5,6-Pentafluorotoluene was measured using the FTMW spectrometer at Eastern Illinois University and the chirped-pulse FTMW spectrometer at University of North Texas. The heavy atom structure has been obtained from the assigned ^{13}C transitions and is in reasonable agreement with ab initio calculations at the MP2/6-311++G(2d, 2p) level. The ground state rotational constants are A = 1036.61253(10) MHz, B = 1030.94126(10) MHz, and C = 516.92062(9) MHz, and the single dipole moment component is μ_b = 1.98(17) D. Very small splittings for many of the assigned transitions and multiple, as yet unassigned, lines were presumably due to excited torsional states of the methyl group. In a related study, the microwave spectrum of 1-chloro-2,3,4,5,6-pentafluorobenzene was obtained for both the ^{35}Cl and the ^{37}Cl isotopologues using the chirped-pulse microwave spectrometer at University of Virginia. The preliminary ground state rotational constants for this compound are A = 1028.5403(14) MHz, B = 751.8198(3) MHz and C = 434.3533(4) MHz for ^{35}Cl and A = 1028.5435(7) MHz, B = 734.4786(2) MHz and C = 428.5082(2) MHz for ^{37}Cl. Initial fits of the nuclear quadrupole coupling constants give χ_{aa} = -79.512(15) MHz, χ_{bb} = 43.593(8) MHz, χ_{cc} = 35.92(2) MHz for the ^{35}Cl species and χ_{aa} = -62.68(2) MHz, χ_{bb} = 34.38(4) MHz, χ_{cc} = 28.29(17) MHz for the ^{37}Cl species. These results will be compared with pentafluorotoluene to observe the effects on the structure of the benzene ring when substituting a chlorine atom for a methyl group.

  8. Structural, Magnetic, and Optical Properties of A3V4(PO4)6 (A = Mg, Mn, Fe, Co, Ni).

    PubMed

    Porter, Spencer H; Xiong, Jie; Avdeev, Maxim; Merz, David; Woodward, Patrick M; Huang, Zhenguo

    2016-06-20

    Combined synchrotron and neutron powder diffraction indicates that A3V4(PO4)6 (A = Mg, Mn, Fe, Co, Ni) compounds crystallize with triclinic P1̅ symmetry. Lattice parameters expand as expected with successive increases in the ionic radius of the A(2+) ion. Cation disorder on the octahedral sites increases as the ionic radii of A(2+) ion decreases. Direct-current magnetic susceptibility measurements indicate that all compounds with magnetic A(2+) ions order anti-ferromagnetically with transition temperatures ranging from 12 to 15 K. Effective magnetic moments for A3V4(PO4)6 (A = Mg, Mn, Fe, Co, Ni) are 5.16, 11.04, 10.08, 9.76, and 7.96 μB per formula unit, respectively, in line with calculated values for high-spin transition metal ions. With the exception of Co3V4(PO4)6 the ultraviolet-visible spectra are dominated by d-d transitions of the V(3+) ions. The striking emerald green color of Co3V4(PO4)6 arises from the combined effects of d-d transitions involving both V(3+) and Co(2+). PMID:27227553

  9. (+/-)-6-tert-butyl-8-hydroxymethyl-2-phenyl-4H-1,3-benzodioxin and 2,2,2',2',6,6'-hexamethyl-8,8'-methylenebis(4H-1,3-benzodioxin).

    PubMed

    Masci, Bernardo; Levi Mortera, Stefano; Varrone, Maurizio; Thuéry, Pierre

    2002-11-01

    Two compounds containing 1,3-benzodioxin groups are reported, namely (+/-)-6-tert-butyl-8-hydroxymethyl-2-phenyl-4H-1,3-benzodioxin, C(19)H(22)O(3), (I), and 2,2,2',2',6,6'-hexamethyl-8,8'-methylenebis(4H-1,3-benzodioxin), C(23)H(28)O(4), (II). The hydroxy groups of neighbouring molecules in (I) are hydrogen bonded to each other, giving rise to double-row chains. The molecule in (II) adopts a 'butterfly' conformation, with the O atoms in distal positions. In both compounds, the dioxin rings are in distorted half-chair conformations. PMID:12415170

  10. Molecular structure, quantum mechanical calculation and radical scavenging activities of (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds

    NASA Astrophysics Data System (ADS)

    Alaşalvar, Can; Soylu, Mustafa Serkan; Güder, Aytaç; Albayrak, Çiğdem; Apaydın, Gökhan; Dilek, Nefise

    2014-09-01

    In this study, (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds have been synthesized and characterized by using X-ray crystallographic method, FT-IR and Density functional method. The molecular geometry, vibrational frequencies of the title compounds in the ground state have been calculated by using B3LYP with the 6-31G(d,p) basis set. The tautomeric form of the compounds has been demonstrated by using single crystal X-ray method, FT-IR spectrometer and DFT method. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map and NBO analysis of the compounds are performed at B3LYP/6-31G(d,p) level. It may be remarked that the free radical scavenging activities of the title compounds were assessed using DPPHrad , DMPDrad +, and ABTSrad + assays. The obtained results show that especially compound 2 has effective DPPHrad (SC50 1.52 ± 0.14 μg/mL), DMPDrad + (SC50 1.22 ± 0.21 μg/mL), and ABTSrad + (SC50 3.32 ± 0.17 μg/mL) scavenging activities compared with standards (BHA, rutin, and trolox).

  11. Synthesis and antimicrobial evaluation of novel 4-amino-6-(1,3,4-oxadiazolo/1,3,4-thiadiazolo)-pyrimidine derivatives.

    PubMed

    Shetty, Poornima; Praveen, B M; Raghavendra, M; Manjunath, K; Cheruku, Srinivas

    2016-05-01

    A series of novel 4-amino-6-(1,3,4-oxadiazolo/1,3,4-thiadiazolo)-pyrimidine derivatives of biological interest were prepared by sequential amination, hydrazide formation, and hydrazine carbothioamidination followed by cyclization. All the synthesized compounds (6a-6h and 7a-7f) were screened for antibacterial and antifungal activity. From this group, compound 7f (MIC (μg/mL μg/mL )/Inhibition (mm): 6.25/23-30) showed good antibacterial and antifungal activity. Reagents and conditions: (a) Ethyl acetoacetate, 60% NaH, 1,4-dioxane, 60°C, 6 h; (b) DIPEA, 1,4-dioxane, 100°C, 14 h; (c) NH2NH2 ⋅ H2O, EtOH, reflux, 14 h; (d) Tolyl isothiocyanatobenzene, DMF, RT, 2 h; (e) (if X = O) EDC⋅ HCl, TEA, DMF, RT, 14 h; (f) (if X = S) Conc. H2O4, RT, 14h. PMID:26498121

  12. 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.

  13. 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.

  14. 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).

  15. 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).

  16. Novel La3Fe(MoO4)6 phase: magnetic properties and ethanol reactivity.

    PubMed

    Colmont, Marie; Bucataru, Georgiana; Borowiec, Anita; Capron, Mickaël; Dumeignil, Franck; Huvé, Marielle; Capet, Frédéric; Damay, Françoise; Mentré, Olivier; Roussel, Pascal

    2015-08-28

    Single crystals of a new oxide, La3Fe(MoO4)6, were grown from fluxes of oxide precursors, and a polycrystalline sample was also prepared by a standard solid state reaction. La3Fe(MoO4)6 crystallizes in the orthorhombic space group Pbca with unit cell parameters a = 19.3164(11), b = 10.4143(5) and c = 22.0594(12) Å. This crystal structure exhibits a singular architectural type built on infinite chains of Fe(MoO4)4, each of them being surrounded by two isolated MoO4 tetrahedra and three isolated La(3+) cations. Fe(3+) ions in La3Fe(MoO4)6 are antiferromagnetically ordered below TN = 6.6 K in chains and between chains, as refined from neutron diffraction data. Further the redox stability of this compound - pure powder - was checked using temperature-programmed X-ray diffraction under a controlled atmosphere; under air, we observed a reversible phase transition above 523 K. The same phenomenon was observed under a reductive atmosphere, followed by a destruction of the as-formed phase above 923 K owing to iron III to II reduction. Reactivity of ethanol was then evaluated to get insights into the redox properties of the material under working conditions. After 4 hours of reaction at 648 K, the ethanol conversion was 97% with a selectivity to acetaldehyde of ∼60%, the other products being formaldehyde (∼10%) and CO2 (∼30%), underlining a better acetaldehyde selectivity than that of the La-free conventional Fe2(MoO4)3 catalytic formulation. PMID:26204096

  17. 3,3,6,6,9,9-Hexaethyl-1,2,4,5,7,8-hexaoxacyclononane at 296 K.

    PubMed

    Cerna, Jorge; Bernès, Sylvain; Cañizo, Adriana; Eyler, Nora

    2009-11-01

    The title molecule (diethyl ketone triperoxide, DEKTP), C(15)H(30)O(6), is a cyclic triperoxide closely related to triacetone triperoxide (TATP), one of the most unstable explosives known. However, the stability of DEKTP is ca 20-50 times greater than that of TATP. DEKTP crystallizes with two molecules in the asymmetric unit, with virtually identical geometry. The cyclononane core is stabilized in a twisted boat-chair conformation (approximate D(3) symmetry), very close to that previously described for TATP. The explanation for the safe thermal behaviour of DEKTP compared with TATP should thus not be sought in the molecular dimensions, but rather in the thermal decomposition kinetics. PMID:19893236

  18. Luminescence properties of Pr3+-doped Cs4PbBr6 single crystals

    NASA Astrophysics Data System (ADS)

    Velázquez, Matias; Ferrier, Alban; Péchev, Stanislas; Gravereau, Pierre; Chaminade, Jean-Pierre; Portier, Xavier; Moncorgé, Richard

    2009-08-01

    Centimeter-sized single crystals of pure and Pr3+-doped Cs4PbBr6 were successfully grown using a high-temperature solution (HTS)-based vertical Bridgman-Stockbarger method in silica ampoules sealed under Ar gas. The single crystals are bright orange transparent, non hygroscopic, with a low phonon energy and a wide transparency in the middle infrared (MIR) region. Pr3+ ions can be dissolved into Cs4PbBr6 crystals, resulting in broad MIR absorption bands. We present the characterization of the single crystals by means of Raman, visible, Fourier-transform infrared (FT IR) and emission spectroscopies.

  19. Global gene expression profiling of JMJD6- and JMJD4-depleted mouse NIH3T3 fibroblasts

    PubMed Central

    Hu, Yu-Jie; Imbalzano, Anthony N.

    2016-01-01

    Emerging evidence suggests Jumonji domain-containing proteins are epigenetic regulators in diverse biological processes including cellular differentiation and proliferation. RNA interference-based analyses combined with gene expression profiling can effectively characterize the cellular functions of these enzymes. We found that the depletion of Jumonji domain-containing protein 6 (JMJD6) and its paralog protein Jumonji domain-containing protein 4 (JMJD4) individually by small hairpin RNAs (shRNAs) slowed cell proliferation of mouse NIH3T3 fibroblasts. We subsequently performed gene expression profiling on both JMJD6- and JMJD4-depleted mouse NIH3T3 fibroblasts using the Affymetrix GeneChip Mouse Exon 1.0 ST Array. Here we report the gene profiling datasets along with the experimental procedures. The information can be used to further investigate how JMJD6 and JMJD4 affect gene expression and cellular physiology. PMID:27071056

  20. 5-(4-Hy-droxy-benzyl-idene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2010-01-01

    The title compound, C(13)H(12)O(5), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 4-hy-droxy-benz-alde-hyde in ethanol. The 1,3-dioxane ring is in a distorted boat conformation. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R(2) (2)(20) rings. PMID:21588666

  1. 4,6-Dihy­droxy-4,6-dimethyl-1,3-diazinane-2-thione

    PubMed Central

    Aliyeva, Khatira N.; Maharramov, Abel M.; Allahverdiyev, Mirze A.; Gurbanov, Atash V.; Brito, Iván

    2011-01-01

    In the title compound, C6H12N2O2S, the heterocyclic ring has a sofa conformation. The mol­ecular conformation is stabilized by an intra­molecular O—H⋯O hydrogen-bond inter­action with graph-set motif S(6). In the crystal, mol­ecules are linked by O—H⋯S, N—H⋯S and N—H⋯O hydrogen-bond inter­actions, forming an extended two-dimensional framework parallel to the ac plane. PMID:22058933

  2. Volumetric Properties of the Mixture Dimethyl carbonate C3H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1111, LB4518_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 (VMSD1111, LB4518_V)' providing data from direct low-pressure measurement of mass density at variable mole fraction and constant temperature, in the single-phase region(s).

  3. Volumetric Properties of the Mixture Dimethyl carbonate C3H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1212, LB4519_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 (VMSD1212, LB4519_V)' providing data by calculation of molar excess volume from low-pressure density measurements at variable mole fraction and constant temperature.

  4. 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).

  5. Crystal structure of [Co(NH3)6][Co(CO)4]2.

    PubMed

    Müller, Thomas G; Kraus, Florian

    2015-11-01

    Hexaamminecobalt(II) bis-[tetra-carbonyl-cobaltate(-I)], [Co(NH3)6][Co(CO)4]2, was synthesized by reaction of liquid ammonia with Co2(CO)8. The Co(II) atom is coordinated by six ammine ligands. The resulting polyhedron, the hexa-amminecobalt(II) cation, exhibits point group symmetry -3. The Co(-I) atom is coordinated by four carbonyl ligands, leading to a tetra-carbonyl-cobaltate(-I) anion in the shape of a slightly distorted tetra-hedron, with point group symmetry 3. The crystal structure is related to that of high-pressure BaC2 (space group R-3m), with the [Co(NH3)6](2+) cations replacing the Ba sites and the [Co(CO)4](-) anions replacing the C sites. N-H⋯O hydrogen bonds between cations and anions stabilize the structural set-up in the title compound. PMID:26594524

  6. Laser spectroscopy of the [17.9]4 - X3Φ4 and [15.6]Ω - X3Φ4 transitions of iridium monochloride (IrCl)

    NASA Astrophysics Data System (ADS)

    Adam, A. G.; Foran, S.; Linton, C.

    2016-01-01

    Laser Induced Fluorescence (LIF) spectra of two electronic transitions, [17.9]4 - X3Φ4 and [15.6]Ω - X3Φ4, of IrCl have been obtained in a laser-ablation molecular beam source, at low resolution using a pulsed dye laser, and at high resolution using a single mode ring dye laser. The 193Ir35Cl-193Ir37Cl isotope shifts of the band heads in the low resolution spectra established the vibrational assignment of the 0-0, 1-0, 2-0 and 0-1 bands of the [17.9]4 - X3Φ4 transition and the 0-0 and 1-0 bands of the [15.6]Ω - X3Φ4 transition. High resolution spectra (linewidth ∼ 0.006 cm-1 FWHM) were obtained for the 0-0, 1-0 and 2-0 bands of the more intense [17.9]4 - X3Φ4 transition. Rotational structure in the three bands of both 193Ir35Cl and 191Ir35Cl isotopologues was resolved and analyzed. The higher J rotational lines are observed to split into closely spaced doublets resulting from quadrupole hyperfine structure caused by the I = 3/2 nuclear spin in 191Ir and 193Ir. Examination of the spectra shows that the doublet separation of ∼0.008 cm-1 is similar to that observed in IrF (Linton et al., 2011) indicating that the quadrupole parameters, eQq0, are similar in IrF and IrCl.

  7. Lattice Effective Field Theory Calculations for A=3, 4, 6, 12 Nuclei

    SciTech Connect

    Epelbaum, Evgeny; Krebs, Hermann; Lee, Dean; Meissner, Ulf-G.

    2010-04-09

    We present lattice results for the ground state energies of tritium, helium-3, helium-4, lithium-6, and carbon-12 nuclei. Our analysis includes isospin breaking, Coulomb effects, and interactions up to next-to-next-to-leading order in chiral effective field theory.

  8. N4-methylation changes the conformation of (3S,6S)-3-alkyl-6-benzylpiperazine-2,5-diones from folded to extended

    NASA Astrophysics Data System (ADS)

    Nakao, Michiyasu; Hiroyama, Yuta; Fukayama, Shintaro; Sano, Shigeki

    2016-07-01

    N4-methylation of (3S,6S)-3-alkyl-6-benzylpiperazine-2,5-diones (S,S)-1a-c was found to change their folded conformation to an extended conformation. Conformational aspects of N1- and/or N4-methylated (S,S)-1a-c were revealed by single crystal X-ray crystallography and 1H NMR spectroscopy.

  9. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo], trisodium salt. 721.5260 Section 721...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4-......

  10. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo], trisodium salt. 721.5260 Section 721...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4-......

  11. Fluorine for Hydrogen Exchange in the Hydrofluorobenzene Derivatives C6HxF(6-x), where x = 2, 3, 4 and 5 by Monomeric [1,2,4-(Me3C)3C5H2]2CeH; The Solid State Isomerization of [1,2,4-(Me3C)3C5H2]2Ce(2,3,4,5-C6HF4) to [1,2,4-(Me3C)3C5H2]2Ce(2,3,4,6-C6HF4)

    SciTech Connect

    Andersen, Richard; Werkema, Evan L.; Andersen, Richard A.

    2008-04-21

    The reaction between monomeric bis(1,2,4-tri-t-butylcyclopentadienyl)cerium hydride, Cp'2CeH, and several hydrofluorobenzene derivatives is described. The aryl derivatives that are the primary products, Cp'2Ce(C6H5-xFx) where x = 1,2,3,4, are thermally stable enough to be isolated in only two cases, since all of them decompose at different rates to Cp'2CeF and a fluorobenzyne; the latter is trapped by either solvent when C6D6 is used or by a Cp'H ring when C6D12 is the solvent. The trapped products are identified by GCMS analysis after hydrolysis. The aryl derivatives are generated cleanly by reaction of the metallacycle, Cp'((Me3C)2C5H2C(Me2)CH2)Ce, with a hydrofluorobenzene and the resulting arylcerium products, in each case, are identified by their 1H and 19F NMR spectra at 20oC. The stereochemical principle that evolves from these studies is that the thermodynamic isomer is the one in which the CeC bond is flanked by two ortho-CF bonds. This orientation is suggested to arise from the negative charge that is localized on the ipso-carbon atom due to Co(delta+)-Fo(delta-) polarization. The preferred regioisomer is determined by thermodynamic rather than kinetic effects; this is illustrated by the quantitative, irreversible solid-state conversion at 25oC over two months of Cp'2Ce(2,3,4,5-C6HF4) to Cp'2Ce(2,3,4,6-C6HF4), an isomerization that involves a CeC(ipso) for C(ortho)F site exchange.

  12. Broadband Yellowish-Green Emitting Ba4Gd3Na3(PO4)6F2:Eu(2+) Phosphor: Structure Refinement, Energy Transfer, and Thermal Stability.

    PubMed

    Fu, Xiaopeng; Lü, Wei; Jiao, Mengmeng; You, Hongpeng

    2016-06-20

    A series of Ba4Gd3Na3(PO4)6F2:Eu(2+) phosphors with a broad emitting band have been synthesized by a traditional solid state reaction. The crystal structural and photoluminescence properties of Ba4Gd3Na3(PO4)6F2:Eu(2+) are investigated. The different crystallographic sites of Eu(2+) in Ba4Gd3Na3(PO4)6F2:Eu(2+) phosphors have been verified by means of their photoluminescence (PL) properties and decay times. Energy transfer between Eu(2+) ions, analyzed by excitation, emission, and PL decay behavior, has been indicated to be a dipole-dipole mechanism. Moreover, the luminescence quantum yield as well as the thermal stability of the Ba4Gd3Na3(PO4)6F2:Eu(2+) phosphor have been investigated systematically. The as-prepared Ba4Gd3Na3(PO4)6F2:Eu(2+) phosphor can act as a promising candidate for n-UV convertible white LEDs. PMID:27249557

  13. A Switchable Molecular Dielectric with Two Sequential Reversible Phase Transitions: [(CH3)4P]4[Mn(SCN)6].

    PubMed

    Li, Qiang; Shi, Ping-Ping; Ye, Qiong; Wang, Hui-Ting; Wu, De-Hong; Ye, Heng-Yun; Fu, Da-Wei; Zhang, Yi

    2015-11-16

    A new organic-inorganic hybrid switchable and tunable dielectric compound, [(CH3)4P]4[Mn(SCN)6] (1), exhibits three distinct dielectric states above room temperature and undergoes two reversible solid-state phase transitions, including a structural phase transition at 330 K and a ferroelastic phase transition with the Aizu notation of mmmF2/m at 352 K. The variable-temperature structural analyses disclose that the origin of the phase transitions and dielectric anomalies can be ascribed to the reorientation or motion of both the [(CH3)4P](+) cations and [Mn(SCN)6](4-) anions in solid-state crystals. PMID:26512411

  14. 3-(2-Fluoro-phen-yl)-6-(phenoxy-meth-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

    PubMed

    Holm, Melanie; Schollmeyer, Dieter; Laufer, Stefan

    2008-01-01

    The crystal structure of the title compound, C(16)H(11)FN(4)OS, was synthesized in the course of our studies on 1,2,4-triazolo[3,4-b][1,3,4]thia-diazo-les as inhibitors of p38 mitogen-activated protein kinase (MAPK). The three-dimensional data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The dihedral angles between the central heterocylic system and the fluoro-phenyl and phenyl rings are 20.21 (3) and 5.43 (1)°, respectively; the dihedral angle between the two benzene rings is 15.80 (4)°. PMID:21202091

  15. Three-dimensional (3-D) metal-organic frameworks with 3-pyridin-4-yl-benzoate defining new (3,6)-connected net topologies

    SciTech Connect

    Jiang Xiujuan; Du Miao; Sun Yan; Guo, Jian-Hua; Li, Jin-Shan

    2009-11-15

    Reactions of different metal salts with 3-pyridin-4-yl-benzoic acid (3,4-Hpybz) under ambient condition afford a series of 3-D metal-organic frameworks with two new types of (3,6)-connected net topologies. In the isomorphic complexes [M{sub 2}(mu-H{sub 2}O)(3,4-pybz){sub 4}]{sub n} (M{sup II}=Mn{sup II} for 1, Zn{sup II} for 2, or Cd{sup II} for 3), the octahedral metal nodes are extended by the 3-connected pybz tectons to constitute 3-D arrays with the Schlaefli symbol of (3.4.5)(3{sup 2}.4{sup 4}.5{sup 5}.6{sup 2}.7{sup 2}), whereas [Pb(3,4-pybz){sub 2}]{sub n} (4) shows a completely different 3-D (4{sup 2}.6){sub 2}(4{sup 4}.6{sup 2}.8{sup 9}) framework, which represents a subnet of the (4,8)-connected fluorite lattice. - Graphical abstract: This work presents a series of 3-D metal-organic frameworks with 3-pyridin-4-yl-benzoate, which display new (3,6)-connected net topologies of (3.4.5)(3{sup 2}.4{sup 4}.5{sup 5}.6{sup 2}.7{sup 2}) for Mn{sup II}/Zn{sup II}/Cd{sup II} and (4{sup 2}.6){sub 2}(4{sup 4}.6{sup 2}.8{sup 9}) for Pb{sup II} species.

  16. Chiral 6-aryl-furo[2,3-d]pyrimidin-4-amines as EGFR inhibitors.

    PubMed

    Han, Jin; Kaspersen, Svein Jacob; Nervik, Sondre; Nørsett, Kristin G; Sundby, Eirik; Hoff, Bård Helge

    2016-08-25

    Epidermal growth factor receptor inhibitors are of importance in cancer therapy and possibly in the management of pain. Herein, we report a structure-activity relationship study with 29 new 6-aryl-furo[2,3-d]pyrimidin-4-amines, involving modification of the 4-amino group and 6-aryl function. The EGFR activity was especially dependent on having a chiral 4-benzylamino group with correct stereochemistry. Molecular dynamics indicate this to be due to favourable cation-π interactions. The most active inhibitor identified, equipotent to Erlotinib, was substituted with (R)-1-phenylethylamine at C-4 and a N(1), N(1)-dimethyl-1,2-diamine group in para position of the 6-aryl moiety. These new furopyrimidines had a different off-target kinase profile when compared to Erlotinib, and also possessed high activity towards Ba/F3 EGFR(L858R) reporter cells. Further, comparing the EGFR data of the furo[2,3-d]pyrimidin-4-amines with that of the corresponding thieno- and pyrrolopyrimidines concludes the furopyrimidine scaffold to be highly useful for development of new epidermal growth factor receptor antagonists. PMID:27235841

  17. Comparison of Paeoniflorin and Albiflorin on Human CYP3A4 and CYP2D6

    PubMed Central

    Gao, Li-Na; Zhang, Ye; Cui, Yuan-Lu; Akinyi, Olunga Mary

    2015-01-01

    Peony (Paeonia lactiflora Pall-) is a plant medicine and a functional food ingredient with wide application for more than 2000 years. It can be coadministrated with many other drugs, composed of traditional Chinese medicine compound such as shaoyao-gancao decoction. In order to explore the efficacy and safety of peony, effects of paeoniflorin and albiflorin (the principal components of peony) on cytochrome P450 (CYP) 3A4 and CYP2D6 were analyzed in human hepatoma HepG2 cells and evaluated from the level of recombinant CYP enzymes in vitro. The findings indicated that albiflorin possessed stronger regulation on the mRNA expression of CYP3A4 and CYP2D6 than paeoniflorin. For the protein level of CYP3A4, albiflorin showed significant induction or inhibition with the concentration increasing from 10−7 M to 10−5 M, but no remarkable variation was observed in paeoniflorin-treated group. Enzyme activity assay implied that both paeoniflorin and albiflorin could regulate CYP3A4 and CYP2D6 with varying degrees. The results showed that albiflorin should be given more attention because it may play a vital role on the overall efficacy of peony. The whole behavior of both paeoniflorin and albiflorin should be focused on ensuring the rationality and effectiveness of clinical application. PMID:26089940

  18. Synthesis of Novel Pyrido[4,3-e][1,2,4]triazino[3,2-c][1,2,4]thiadiazine 6,6-dioxide Derivatives with Potential Anticancer Activity.

    PubMed

    Sławiński, Jarosław; Grzonek, Aleksandra; Żołnowska, Beata; Kawiak, Anna

    2015-01-01

    A series of novel 3-/2,3-substituted pyrido[4,3-e][1,2,4]triazino[3,2-c][1,2,4]thiadiazine 6,6-dioxides 4-28 have been synthesized by the reaction of 3-amino-2-(4-thioxo-1,4-dihydropyridin-3-yl-sulfonyl)guanidine with either 2-oxoalkanoic acids and its esters, or phenylglyoxylic hydrates in glacial acetic acid. Some of them exhibited reasonable or moderate anticancer activity toward human cancer cell lines, HCT-116, MCF-7 and HeLa. The structure of this novel heterocyclic ring system was confirmed by ¹D-NMR and ²D-NMR spectroscopic data including COSY, ROESY and HMBC, elemental analyses and MS spectrometry. PMID:26729078

  19. 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

    PubMed

    Khan, Ashraf Y; Fathima, Nikhath; Kalashetti, Mallikarjun B; Begum, Noor Shahina; Khazi, I M

    2012-10-01

    In the title compound, C(10)H(12)N(2)S, the thio-phene ring is essentially planar (r.m.s. deviation = 0.0290 Å). The two C atoms of the cyclo-hexene ring (at positions 6 and 7) are disordered over two sets of sites in a 0.810 (5):0.190 (5) ratio. The cyclo-hexene rings in both the major and minor occupancy conformers adopt a half-chair conformation. In the crystal, there are two types of N-H⋯N inter-action. One of these results in centrosymmetric head-to-head dimers corresponding to an R(2) (2)(12) graph-set motif and the other forms a 20-membered macrocyclic ring involving six mol-ecules. PMID:23125792

  20. 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

  1. 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. PMID:26224602

  2. cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole (BCHMX), its properties and initiation reactivity.

    PubMed

    Klasovitý, Dusan; Zeman, Svatopluk; Růzicka, Ales; Jungová, Marcela; Rohác, Michal

    2009-05-30

    Using the (15)N NMR chemical shifts of nitrogen atoms in nitramino groups of cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole (bicyclo-HMX or BCHMX) and additional 10 nitramines, we have assessed its reactivity in detonation, under the influence of impact, and by action of electric spark. It is stated that the thermal stability of BCHMX is higher than that of 1,3,5-trinitro-1,3,5-triazinane (RDX). The longest NN bond in the BCHMX molecule (1.412(4)A) is the cause for its higher impact reactivity, which is at the level of that of penterythritol tetranitrate (PETN). In the experimentally determined detonation velocity, BCMX can be slightly better performing than RDX. From the standpoint of friction sensitivity, BCHMX is similar to 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). Attention was also focused on the solubility-temperature dependence of BCHMX in acetone, acetonitrile, ethyl acetate, dimethyl sulfoxide, tetrahydrofurane, and nitromethane. X-ray crystallographic study of BCHMX (C(4)H(6)N(8)O(8), M(r)=294.17), has been carried out at the temperature of 150K with the following results: a=8.5430(8), b=6.9480(6), c=8.7780(8)A, alpha=90.0(7) degrees , beta=102.452(11) degrees , gamma=90.0(9) degrees , V=508.777(8)A(3), Z=2, D(x)=1.920 g cm(-3), lambda(Mo Ka)=0.71073A, micro=0.169 cm(-1), F(000)=856, final R=0.0414 for 1254 independent observed reflections. In the BCHMX crystal there were found more short contacts in the molecular crystal of BCHMX data of Gilardi creating extensive supramolecular architecture. PMID:18926628

  3. Synthesis and anti-inflammatory activity of 5-(6-methyl-2-substituted 4-pyrimidinyloxymethyl)-1,3,4-oxadiazole-2-thiones and their 3-morpholinomethyl derivatives.

    PubMed

    Jakubkiene, Virginija; Burbuliene, Milda Malvina; Mekuskiene, Giedrute; Udrenaite, Emilija; Gaidelis, Povilas; Vainilavicius, Povilas

    2003-04-01

    The synthesis of 5-(6-methyl-2-substituted 4-pyrimidinyloxymethyl)-2,3-dihydro-1,3,4-oxadiazole-2-thiones and their 3-morpholinomethyl derivatives and the results of anti-inflammatory activity in vivo are described. Most of the tested compounds exhibited anti-inflammatory activity and some of them were more active than acetylsalicylic acid. PMID:12727542

  4. Theoretical and vibrational study of N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-quinazolin-4-amine (gefitinib)

    NASA Astrophysics Data System (ADS)

    Mıhçıokur, Özlem; Özpozan, Talat

    2015-12-01

    N-(3-chloro-4fluoro-phenyl)-7-methoxy-6-(3-morpholin-4ylpropoxy)-quinazolin-4-amine (GEF), a quinalizoline derivative used as new anti-cancer agent, designed to target activity of epidermal growth factor receptor (EGFR) promoting the growth, division and spread of cancer cells, was examined from the vibrational and theoretical point of view. All calculations have been carried out both in gaseous and aqueous phases. In the calculations of both phases, the molecule has been optimized through conformer analysis beginning with the x-ray data. The conformer analyses have been carried out in each phases and the geometrical differences between the most stable structures in gaseous and in aqueous phases have been discussed. The solvent effect for GEF in aqueous solution was simulated by using self-consistent reaction field (SCRF) calculations employing the integral equation formalism variant (IEFPCM) model. NBO analysis has been performed to indicate the presence of intramolecular charge transfer. The complete assignments of the vibrational spectra (IR&Raman) were made with the aid of calculated spectra both in gaseous and aqueous phases. The observed spectral data of the title compound were compared with the calculated spectra obtained by DFT/B3LYP and DFT/B3PW91 methods using 6-31G(d,p) basis set. The theoretical results were found to be in good agreement with the measured experimental data especially for the interpretation of intra molecular interactions.

  5. 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.

  6. 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.

  7. 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

    2015-01-01

    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. PMID:25822079

  8. 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...

  9. 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...

  10. 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...

  11. 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...

  12. Final contamination assessment report, site 4-6, motor pool area. Version 3. 1. 19

    SciTech Connect

    Not Available

    1988-07-01

    This final report documents the phase I contamination survey of site 4-6, a vehicle maintenance area. A total of 36 borings, 1 soil grab sample, and 3 water samples yielded 169 samples. These samples were analyzed for volatile and semivolatile organics and metals. The following analytes were detected within or above their respective indicator ranges: C6H6, CHCl3, 11DClE, ETC6H6, CH2Cl2, TClEE, MEC6H5, 111TCE, TRClE, XYLEN, ALDRN, DBCP, CD, Cr, Cu, Pb, Zn, As, and Hg. Because the phase I survey has defined the general extent of potential contamination, no phase II program is planned at this time. However, ground water monitoring and the drilling of a limited number of borings near the fuel storage tanks are recommended. The volume of potentially contaminated material presented is estimated at 180,000 cubic yards. Appendices include chemical names, phase I chemical data, and comments and responses.

  13. MOZ (MYST3, KAT6A) inhibits senescence via the INK4A-ARF pathway.

    PubMed

    Sheikh, B N; Phipson, B; El-Saafin, F; Vanyai, H K; Downer, N L; Bird, M J; Kueh, A J; May, R E; Smyth, G K; Voss, A K; Thomas, T

    2015-11-19

    Cellular senescence is an important mechanism that restricts tumour growth. The Ink4a-Arf locus (also known as Cdkn2a), which encodes p16(INK4A) and p19(ARF), has a central role in inducing and maintaining senescence. Given the importance of cellular senescence in restraining tumour growth, great emphasis is being placed on the identification of novel factors that can modulate senescence. The MYST-family histone acetyltransferase MOZ (MYST3, KAT6A), first identified in recurrent translocations in acute myeloid leukaemia, has been implicated in both the promotion and inhibition of senescence. In this study, we investigate the role of MOZ in cellular senescence and show that MOZ is a potent inhibitor of senescence via the INK4A-ARF pathway. Primary mouse embryonic fibroblasts (MEFs) isolated from Moz-deficient embryos exhibit premature senescence, which was rescued on the Ink4a-Arf(-/-) background. Importantly, senescence resulting from the absence of MOZ was not accompanied by DNA damage, suggesting that MOZ acts independently of the DNA damage response. Consistent with the importance of senescence in cancer, expression profiling revealed that genes overexpressed in aggressive and highly proliferative cancers are expressed at low levels in Moz-deficient MEFs. We show that MOZ is required to maintain normal levels of histone 3 lysine 9 (H3K9) and H3K27 acetylation at the transcriptional start sites of at least four genes, Cdc6, Ezh2, E2f2 and Melk, and normal mRNA levels of these genes. CDC6, EZH2 and E2F2 are known inhibitors of the INK4A-ARF pathway. Using chromatin immunoprecipitation, we show that MOZ occupies the Cdc6, Ezh2 and Melk loci, thereby providing a direct link between MOZ, H3K9 and H3K27 acetylation, and normal transcriptional levels at these loci. This work establishes that MOZ is an upstream inhibitor of the INK4A-ARF pathway, and suggests that inhibiting MOZ may be one way to induce senescence in proliferative tumour cells. PMID:25772242

  14. CFL3D Version 6.4-General Usage and Aeroelastic Analysis

    NASA Technical Reports Server (NTRS)

    Bartels, Robert E.; Rumsey, Christopher L.; Biedron, Robert T.

    2006-01-01

    This document contains the course notes on the computational fluid dynamics code CFL3D version 6.4. It is intended to provide from basic to advanced users the information necessary to successfully use the code for a broad range of cases. Much of the course covers capability that has been a part of previous versions of the code, with material compiled from a CFL3D v5.0 manual and from the CFL3D v6 web site prior to the current release. This part of the material is presented to users of the code not familiar with computational fluid dynamics. There is new capability in CFL3D version 6.4 presented here that has not previously been published. There are also outdated features no longer used or recommended in recent releases of the code. The information offered here supersedes earlier manuals and updates outdated usage. Where current usage supersedes older versions, notation of that is made. These course notes also provides hints for usage, code installation and examples not found elsewhere.

  15. Synthesis and photosensitivity characterizations of 9-(6-bromo-4-oxo-4H-chromen-3-yl)-3,4,6,7-tetrahydro-3,3,6,6-tetramethyl-2H-xanthene-1,8-(5H,9H)-dione(BOCTTX)

    NASA Astrophysics Data System (ADS)

    Ibrahim, Magdy A.; Farag, A. A. M.; Roushdy, N.; El-Gohary, Nasser M.

    2016-02-01

    Condensation reaction of 6-bromochromone-3-carboxaldehyde (1) with dimedone afforded 9-(6-bromo-4-oxo-4H-chromen-3-yl)-3,4,6,7-tetrahydro-3,3,6,6-tetramethyl-2H-xanthene-1,8-(5H,9H)-dione (3, BOCTTX). Structure of BOCTTX was deduced based on its correct elemental analysis and spectral data (IR, 1H NMR, 13C NMR and mass spectra). Thin films of BOCTTX were prepared in this study by using spin coating technique. X-ray diffraction, scanning electron microscope analysis were studied for study the crystal and morphology characterization of BOCTTX. The results indicate that BOCTTX has a polycrystalline nature with monoclinic structure. From differential scanning calorimetry, BOCTTX is found to be thermally stable up to 583 K and the chemical structure plays an important role in the thermal decomposition process. The optical absorption of the film was studied in the UV-Vis spectral range and the value of two allowed energy gaps of 2.2 and 3.3 eV. Current-voltage characteristics of BOCTTX based devices were studied in dark and under various illumination intensities in the range 20-100 mW/cm2. Electrical and photoelectrical parameters were studied as a function of light intensity. The obtained results exhibits photoconductivity cauterization and suggest that the diode can be used as a photodiode in optoelectronic sensor application.

  16. Synthesis, characterization and DFT studies of diethyl 4-hydroxy-6-nitro-4H-chromene-2,3-dicarboxylate

    NASA Astrophysics Data System (ADS)

    Dinparast, Leila; Valizadeh, Hassan; Vessally, Esmail; Bahadori, Mir Babak

    2016-02-01

    In the present study, diethyl 4-hydroxy-6-nitro-4H-chromene-2,3-dicarboxylate (DHNC) was synthesized and characterized using FT-IR, 1H and 13CNMR spectroscopy, mass spectrometry and UV-Vis (200-700 nm, in DMSO) spectrum. The structure of the title molecule was optimized at the B3LYP and PBE1PBE levels of theory using 6-311++G(d,p) basis set. The fundamental vibrational modes and chemical shifts of 1H and 13C of the present molecule were calculated using the B3LYP/6-311++G(d,p) and PBE1PBE/6-311++G(d,p) methods. UV-Vis spectrum of the title molecule was also calculated in DMSO and gas phase. The high stability and charge delocalization of DHNC arising from intramolecular hyperconjugative interaction confirmed with the NBO analysis at two DFT methods. Theoretical studies of the molecular orbitals such as HOMO-LUMO energy gap, mapped molecular electrostatic potential (MEP) surfaces and the Mulliken and NBO charges were also performed with the same levels of theory. In this work, the computed results and experimental observations support well each other.

  17. Structure activity optimization of 6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazines as Jak1 kinase inhibitors.

    PubMed

    Friedman, Michael; Frank, Kristine E; Aguirre, Ana; Argiriadi, Maria A; Davis, Heather; Edmunds, Jeremy J; George, Dawn M; George, Jonathan S; Goedken, Eric; Fiamengo, Bryan; Hyland, Deborah; Li, Bin; Murtaza, Anwar; Morytko, Michael; Somal, Gagandeep; Stewart, Kent; Tarcsa, Edit; Van Epps, Stacy; Voss, Jeffrey; Wang, Lu; Woller, Kevin; Wishart, Neil

    2015-10-15

    Previous work investigating tricyclic pyrrolopyrazines as kinase cores led to the discovery that 1-cyclohexyl-6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazine (12) had Jak inhibitory activity. Herein we describe our initial efforts to develop orally bioavailable analogs of 12 with improved selectivity of Jak1 over Jak2. PMID:26372653

  18. Crystal structure of [Co(NH3)6][Co(CO)4]2

    PubMed Central

    Müller, Thomas G.; Kraus, Florian

    2015-01-01

    Hexaamminecobalt(II) bis­[tetra­carbonyl­cobaltate(-I)], [Co(NH3)6][Co(CO)4]2, was synthesized by reaction of liquid ammonia with Co2(CO)8. The CoII atom is coordinated by six ammine ligands. The resulting polyhedron, the hexa­amminecobalt(II) cation, exhibits point group symmetry -3. The Co-I atom is coordinated by four carbonyl ligands, leading to a tetra­carbonyl­cobaltate(−I) anion in the shape of a slightly distorted tetra­hedron, with point group symmetry 3. The crystal structure is related to that of high-pressure BaC2 (space group R-3m), with the [Co(NH3)6]2+ cations replacing the Ba sites and the [Co(CO)4]− anions replacing the C sites. N—H⋯O hydrogen bonds between cations and anions stabilize the structural set-up in the title compound. PMID:26594524

  19. Synthesis of 1,4,5,6-tetrahydropyridine derivatives starting from trans-3-chloro-1,3-alkadien-5-ones

    SciTech Connect

    Melikyan, G.G.; Atanesyan, K.A.; Aslanyan, G.Kh.; Tirakyan, M.R.; Khachatryan, L.A.; Badanyan, Sh.O.

    1987-10-01

    A method has been developed for the synthesis of 3-carbethoxy-2-methyl-6-(oxo-alkylidene)-1,4,5,6-tetrahydropyridines by reaction of trans-3-chloro-1,3-alkadien-5-ones with ethyl aminocrotonate. It is shown that the corresponding vinylacetylanic ketones are intermediate products of the reactions. PMR spectra in CCl/sub 4/ were obtained on a Perkin-Elmer R12B (60 MHz) spectrometer, with TMS as internal standard. /sup 13/C NMR spectra were recordeed on a Bruker WH-90 instrument (22.63 MHz) without suppression and with complete suppression of spin-spin coupling. IR spectra were recorded in CCl/sub 4/ on a UR-10 instrument, mass spectra were recorded on a MX-1303 spectrometer with electron ionization energy of 30 eV.

  20. (6-methyl-2-methylsulfanyl-4-oxo-3,4-dihydro-3-pyrimidinyl)acetic acid and related compounds exhibiting anti-inflammatory activity.

    PubMed

    Jakubkiene, V; Burbuliene, M M; Udrenaite, E; Garaliene, V; Vainilavicius, P

    2002-09-01

    Base-promoted hydrolysis of methyl or ethyl esters 1a-c gave the (6-methyl-2-methylsulfanyl-4-oxo-3,4-dihydro-3-pyrimidinyl)- and (5-ethyl-6-methyl-2-methylsulfanyl-4-oxo-3,4-dihydro-3-pyrimidinyl)acetic acids 2a, b. Under the reaction of ester 1a or acid 2a with nucleophilic reagents a series of derivatives 3-7 of acid 2a were synthesized and evaluated for their anti-inflammatory activity. Most of them were found to be more active than acetylsalicylic acid, and compounds 2a, 6a, b, 7a, f were significantly more active than ibuprofen. The compounds exhibiting the best anti-inflammatory activity showed negative inotropic effect. PMID:12369447

  1. Pseudomonas sp. CL7 from Sludge Removed 2,3,4,6-Tetrachlorophenol in Vivo and in Vitro Condition.

    PubMed

    Karn, Santosh Kumar; Reddy, M Sudhakara; Chakrabarti, Swapan Kumar

    2016-04-01

    The present research focused on 2,3,4,6-Tetrachlorophenol (2,3,4,6-TeCP) mineralizing bacterium from the sludge of pulp and paper industry and identified as Pseudomonas sp. CL7 by 16s rRNA gene sequences analysis. This isolate degraded 2,3,4,6-TeCP as indicated by stoichiometric release of chloride and biomass formation. High pressure liquid chromatography (HPLC) analysis showed that Pseudomonas sp. (CL7) was able to mineralize a higher concentration of 2,3,4,6-TeCP (600 mg/l or 2.5 mM) than any previously reported 2,3,4,6-TeCP degrading bacteria. As the concentration of 2,3,4,6-TeCP increased from 50 (0.21 mM) to 600 mg/l (2.5 mM), the reduction in the cell growth was observed and the 2,3,4,6-TeCP degradation was more than 85% in all the concentrations in the present study. CL7 was able to remove 100% of 2,3,4,6-TeCP from the sludge (in Vitro condition) when supplemented with 100 mg/l (0.42 mM) of 2,3,4,6-TeCP and grown for two weeks. This study showed that CL7 can be used for bioremediation of 2,3,4,6-TeCP. PMID:27131053

  2. STS-109 Mission Highlights Resource Tape. Part 3 of 4; Flight Days 6 & 7

    NASA Technical Reports Server (NTRS)

    2002-01-01

    This video, Part 3 of 4, shows the activities of the STS-109 crew (Scott Altman, Commander; Duane Carey, Pilot; John Grunsfeld, Payload Commander; Nancy Currie, James Newman, Richard Linnehan, Michael Massimino, Mission Specialists) during flight days 6 and 7. The activities from other flight days can be seen on 'STS-109 Mission Highlights Resource Tape' Part 1 of 4 (internal ID 2002139471), 'STS-109 Mission Highlights Resource Tape' Part 2 of 4 (internal ID 2002137664), and 'STS-109 Mission Highlights Resource Tape' Part 4 of 4 (internal ID 2002137577). Flight day 6 features a very complicated EVA (extravehicular activity) to service the HST (Hubble Space Telescope). Astronauts Grunsfeld and Linnehan replace the HST's power control unit, disconnecting and reconnecting 36 tiny connectors. The procedure includes the HST's first ever power down. The cleanup of spilled water from the coollant system in Grunsfeld's suit is shown. The pistol grip tool, and two other space tools are also shown. On flight day 7, Newman and Massimino conduct an EVA. They replace the HST's FOC (Faint Object Camera) with the ACS (Advanced Camera for Surveys). The video ends with crew members playing in the shuttle's cabin with a model of the HST.

  3. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4- ethyl]amino]-6-fluoro-1,3,5-triazin-2-yl... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 1,3,6-Naphthalenetrisulfonic acid,...

  4. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4- ethyl]amino]-6-fluoro-1,3,5-triazin-2-yl... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 1,3,6-Naphthalenetrisulfonic acid,...

  5. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4- ethyl]amino]-6-fluoro-1,3,5-triazin-2-yl... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 1,3,6-Naphthalenetrisulfonic acid,...

  6. Raman spectroscopy of the multi-anion mineral schlossmacherite (H 3O,Ca)Al 3(AsO 4,PO 4,SO 4) 2(OH) 6

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; Palmer, Sara J.; Xi, Yunfei

    2012-02-01

    The mineral schlossmacherite (H 3O,Ca)Al 3(AsO 4,PO 4,SO 4) 2(OH) 6, a multi-cation-multi-anion mineral of the beudantite mineral subgroup has been characterised by Raman spectroscopy. The mineral and related minerals functions as a heavy metal collector and is often amorphous or poorly crystalline, such that XRD identification is difficult. The Raman spectra are dominated by an intense band at 864 cm -1, assigned to the symmetric stretching mode of the AsO 43- anion. Raman bands at 809 and 819 cm -1 are assigned to the antisymmetric stretching mode of AsO 43-. The sulphate anion is characterised by bands at 1000 cm -1 ( ν1), and at 1031, 1082 and 1139 cm -1 ( ν3). Two sets of bands in the OH stretching region are observed: firstly between 2800 and 3000 cm -1 with bands observed at 2850, 2868, 2918 cm -1 and secondly between 3300 and 3600 with bands observed at 3363, 3382, 3410, 3449 and 3537 cm -1. These bands enabled the calculation of hydrogen bond distances and show a wide range of H-bond distances.

  7. 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.

  8. 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.

  9. Analysis of tautomeric equilibrium in (E)-4,6-dibromo-2-[(4-fluorophenylimino)methyl]-3-methoxyphenol compound.

    PubMed

    Kaştaş, Çiğdem Albayrak; Kaştaş, Gökhan; Gür, Mahmut; Muğlu, Halit; Büyükgüngör, Orhan

    2015-12-01

    In this study, the tautomeric equilibrium between the phenol-imine and keto-amine structural forms of (E)-4,6-dibromo-2-[(4-fluorophenylimino)methyl]-3-methoxyphenol compound has been investigated with experimental (XRD, UV-vis and NMR) and theoretical (DFT and TD-DFT) methods. The results clearly show that structural preference of the compound is definitely depended on its state. Namely, the compound exists in phenol-imine form in the solid state while one or both of these forms can be seen in solvent media. For example, the compound prefers phenol-imine form in benzene while both forms exist in EtOH and DMSO solvents. Coexistence of two forms has been quantified with NMR studies, giving a ratio of 11:9 for phenol and keto structures of the compound in acetone-d6 solvent. PMID:26172460

  10. Investigations on photoluminescence and cathodoluminescence properties of Ca3La6(SiO4)6:Tb3 +, Mn2 +

    NASA Astrophysics Data System (ADS)

    Zhang, Jia; Zhou, Beibei; Wang, Xichen

    2016-08-01

    Tb3 +/Mn2 + activated Ca3La6(SiO4)6 (CLS) phosphors were prepared by solid-state reaction method, and their photoluminescence and cathodoluminescence (CL) properties were investigated. The CLS:Tb3 + sample shows a yellowish green emission under 377 nm excitation, and the excitation spectrum reveals the excitation peaks between 340 and 390 nm can match with the near-ultraviolet LED chip. Excellent thermal stability has been obtained in the CLS:Tb3 + phosphor by studying the temperature dependence of the Tb3 + emission intensity. By introducing Mn2 + into CLS:Tb3 +, tunable emissions are generated due to the efficient energy transfer from Tb3 + to Mn2 +. The CL spectrum of CLS:Tb3 + displays that the characteristic 5D4-7FJ (J = 6 - 3) transitions of Tb3 + are found under electron beam excitation. The above investigation results imply that the CLS:Tb3 +, Mn2 + phosphors could have potential applications on LEDs and FEDs.

  11. Investigations on photoluminescence and cathodoluminescence properties of Ca3La6(SiO4)6:Tb(3+), Mn(2.).

    PubMed

    Zhang, Jia; Zhou, Beibei; Wang, Xichen

    2016-08-01

    Tb(3+)/Mn(2+) activated Ca3La6(SiO4)6 (CLS) phosphors were prepared by solid-state reaction method, and their photoluminescence and cathodoluminescence (CL) properties were investigated. The CLS:Tb(3+) sample shows a yellowish green emission under 377nm excitation, and the excitation spectrum reveals the excitation peaks between 340 and 390nm can match with the near-ultraviolet LED chip. Excellent thermal stability has been obtained in the CLS:Tb(3+) phosphor by studying the temperature dependence of the Tb(3+) emission intensity. By introducing Mn(2+) into CLS:Tb(3+), tunable emissions are generated due to the efficient energy transfer from Tb(3+) to Mn(2+). The CL spectrum of CLS:Tb(3+) displays that the characteristic (5)D4-(7)FJ (J=6-3) transitions of Tb(3+) are found under electron beam excitation. The above investigation results imply that the CLS:Tb(3+), Mn(2+) phosphors could have potential applications on LEDs and FEDs. PMID:27111156

  12. 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.

  13. 4-(3-Methoxyphenyl)-2,6-dimethylcyclohex-3-enecarboxylic acid

    SciTech Connect

    Xie, Songwen; Nusbaum, Dannette A.; Stein, Holly J.; Pink, Maren

    2012-03-15

    The racemic title compound, C{sub 16}H{sub 20}O{sub 3}, was synthesized to study the hydrogen-bonding interaction of the two enantiomers in the solid state. In the crystal structure, R and S pairs of the racemate are linked by pairs of intermolecular O-H...O hydrogen bonds, producing centrosymmetric R{sub 2}{sup 2}(8) rings.

  14. Radii and albedos of asteroids 1, 2, 3, 4, 6, 15, 51, 433, and 511

    NASA Technical Reports Server (NTRS)

    Cruikshank, D. P.; Morrison, D.

    1973-01-01

    The following radii (in kilometers) and visual geometric albedos are derived for nine asteroids from 10- and 20-micron radiometry: 1 Ceres (540, .06); 2 Pallas (275, .08); 3 Juno (125, .14); 4 Vesta (270, .21); 6 Hebe (110, .16); 15 Eunomia (135, .15); 51 Nemausa (80, .05); 433 Eros (12, .07); and 511 Davida (180, .04). Vesta has the highest albedo measured for an asteroid, while Davida, the lowest-albedo object in the sample, is one of the darkest known objects in the solar system. The median of all asteroid albedos measured to date is 0.1.-

  15. Photophysics of poly(2,3,4,5,6-pentafluorostyrene) film

    SciTech Connect

    O'Connor, D.B.; Scott, G.W. ); Coulter, D.R.; Miskowski, V.M.; Yavrouian, A. )

    1990-08-09

    The temperature-dependent steady-state emission, emission polarization anisotropy, and fluorescence kinetics of poly(2,3,4,5,6-pentafluorostyrene) 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 higher energy conformer to the lower energy conformer is estimated to be E/hc = 27 {plus minus} 7 cm{sup {minus}1}. Electronic energy migration is not evident in this polymer.

  16. Frequency and intensity analysis of the nu3, nu4, and nu6 bands of formaldehyde

    NASA Technical Reports Server (NTRS)

    Reuter, D. C.; Nadler, S.; Daunt, S. J.; Johns, J. W. C.

    1989-01-01

    The infrared spectra of the nu3, nu4, and nu6 bands of formaldehyde in the region from 890/cm to 1580/cm have been obtained at high resolution using tunable diode laser and Fourier transform-infrared spectroscopy. The transition frequencies have been analyzed using a Hamiltonian including terms through sextic in centrifugal distortion and including five interstate vibration-rotation coupling terms. Excited-state pure rotational transitions are also included in the data, and their frequencies are reproduced well. Individual measured line intensities are used to determine dipole derivatives and band strengths using the fully coupled, asymmetric top eigenvectors.

  17. Hierarchical cobalt-formate framework series with (4{sup 12}⋅6{sup 3})(4{sup 9}⋅6{sup 6}){sub n} (n = 1–3) topologies exhibiting slow dielectric relaxation and weak ferromagnetism

    SciTech Connect

    Shang, Ran; Chen, Sa; Hu, Ke-Li; Jiang, Ze-Chun; Wang, Bing-Wu; Wang, Zhe-Ming E-mail: gaosong@pku.edu.cn; Gao, Song E-mail: gaosong@pku.edu.cn; Kurmoo, Mohamedally

    2014-12-01

    The employment of linear di-, tri-, and tetra-ammoniums has generated a hierarchy in the binodal (4{sup 12}⋅6{sup 3})(4{sup 9}⋅6{sup 6}){sub n} topologies with n = 1, 2, and 3, respectively, for the cobalt formate frameworks with increasing length of the cavities to match the ammoniums. This indicates the length-directing effect of the polyammoniums. The dynamic movements of polyammoniums between favored sites or orientations within the cavities lead to slow dielectric relaxations. All materials are spin-canted antiferromagnets in low temperatures and show reduced spontaneous magnetizations from di- and tri-, to tetra-ammoniums, because of the increased number of unique Co ions or the antiferromagnetically coupled sublattices.

  18. Synthesis and Antimicrobial Activity of Bis-[4-methoxy-3-(6-aryl-7H-[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazin-3-yl)phenyl]methanes and Bis-[(triazolo[3,4-b]thiadiazipin-3-yl)phenyl]methanes.

    PubMed

    Srinivas, Avula

    2016-01-01

    A series of novel Bis-[4-methoxy-3-(6-aryl-7H-[1,2,4]tria zolo[3,4-b][1,3,4]-thiadiazin-3-yl)phenyl]methanes and Bis-[(triazolo[3,4-b]thiadiazipin-3-yl)phenyl]methanes ( 5a-e & 6a-e ) has been synthesized and characterized by IR, (1)H NMR, (13)C NMR, MS and elemental analysis. All the newly synthesized compounds were screened for their antibacterial activity against Bacillus subtilis, Staphylococcus aureus, Klobsinella aerogenes and Chromobacteriumviolaceum and antifungal activity against Candida albicans, Aspergillus fumigatus, Trichophyton rubrum and Trichophyton mentagrophytes. Compounds 5b, 5d,5e, 6b, 6c and 6e exhibited potent activity against the test bacteria and fungi, and emerged as potential molecules for further development. PMID:26970802

  19. (E)-2,2-Dimethyl-5-(3-phenyl-allyl-idene)-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2010-01-01

    The title compound, C(15)H(14)O(4), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and (Z)-3-phenyl-acryl-aldehyde in ethanol. The dioxane ring is in a sofa conformation with the C atom bonded to the two methyl groups forming the flap. With the exception of the flap atom and the methyl group C atoms, all other non-H atoms are essentially planar, with an r.m.s. deviation of 0.067 (1) Å. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds. PMID:21589113

  20. Evaluation of the oral subchronic toxicity of AHTN (7-Acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4-tetrahydronaphthalene) in the rat.

    PubMed

    Api, Anne Marie; Smith, Robert L; Pipino, Sandra; Marczylo, Timothy; De Matteis, Francesco

    2004-05-01

    7-Acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4-tetrahydronaphthalene (AHTN) is used as a fragrance material in a wide variety of consumer products. Because of its widespread exposure, a 90-day oral feeding study, with 4-week recovery periods for selected rats, was conducted. AHTN was added to the diet of rats at levels calculated to result in mean daily doses of 1.5, 5, 15 or 50 mg AHTN/kg body weight/day. On completion of the treatment period, 3 males and 3 females from each of the high dose groups and controls were maintained for a treatment free period of 4 weeks. There were no adverse effects revealed upon clinical examination or following extensive histopathological examinations. Histopathological examination of the prostate, seminal vesicles, mammary gland and testes of males and ovaries, mammary gland, uterus and vagina of females, undertaken on all animals in all test groups, revealed no evidence of hormonal effects of AHTN. A statistically significant decrease in body weight gain was observed in both sexes in the high dose group only. Statistically significant effects were observed in hematology and blood chemistry, although these effects were all within the range for historical controls and were not proportional to dose. A green to dark brown coloration in the livers and mesenteric lymph nodes was also seen in high dose animals. At the end of the treatment-free period, the color change was almost completely reversed; one high dose male still had green colored lymph nodes, but the liver appeared normal. A green coloration of the lacrimal glands in females, but not males, was also seen in 8/12, 4/15 and in 1 female given 50, 15 and 5 mg/kg body weight/day, respectively. This green color was still present in 2/3 of the high dose females after the treatment-free period. Microscopic examination of unstained sections of frozen livers under UV illumination did not reveal any fluorescence that might have been consistent with porphyrin accumulation. These findings were

  1. 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.

  2. 2,2-Dimethyl-5-(2,3,4-trimeth-oxy-benzyl-idene)-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2011-08-01

    The title compound, C(16)H(18)O(7), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 2,3,4-trimeth-oxy-benzaldehyde. The 1,3-dioxane ring is in a slightly distorted boat conformation. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds. PMID:22090981

  3. Substitution effects on nonlinear optical activity of (X-methylphenyl)-5-nitro-6-amino-3-pyridinecarboxmide (X=2,3,4,5,6): A DFT approach

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    The substitution effects on the first order hyperpolarizability value of (X-methylphenyl)-5-nitro-6-amino-3-pyridinecarboxmide (X-MPNAPC),{X=2,3,4,5,6}molecule was calculated with the aid of density functional theory calculations. The optimized molecular structure of urea and (X-methylphenyl)-5-nitro-6-amino-3-pyridinecarboxmide (X-MPNAPC), {X=2,3,4,5,6} were predicted by the DFT/B3LYP method with cc-pVTZ basis set. The higher first order hyperpolarizability values were obtained for all molecules compared with the urea, which confirm that the higher nonlinear optical activity of the molecules. The frontier molecular orbitals (FMOs) analysis was carried out and their related molecular properties were calculated. The higher first order hyperpolarizability value was obtained for 4-MPNAPC molecule compared with other molecules, which indicates that the lower energy gap and extended π-conjugated bridge between the donor and acceptor group leads to the higher NLO activity of the molecule. Hence, this present investigation paves the way for designing the new organic NLO materials.

  4. 40 CFR 721.9750 - 2-Chloro-4,6-bis(substituted)-1,3,5-triazine, dihydrochloride.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 2-Chloro-4,6-bis(substituted)-1,3,5... New Uses for Specific Chemical Substances § 721.9750 2-Chloro-4,6-bis(substituted)-1,3,5-triazine... identified generically as 2-chloro-4,6-bis(substituted)-1,3,5-triazine, dihydrochloride (PMN P-91-659)...

  5. 3,3,6,6-Tetra-methyl-9-[6-(3,3,6,6-tetra-methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa-hydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,5,6,7,8,9-octa-hydro-1H-xanthene-1,8-dione.

    PubMed

    Abdelhamid, Antar A; Mohamed, Shaaban Kamel; Allahverdiyev, Mirze A; Gurbanov, Atash V; Ng, Seik Weng

    2011-04-01

    In the title mol-ecule, C(39)H(45)NO(6), the two tetra-methyl-octa-hydroxanthen-1,8-dione substituents are arranged approximately parallel to each other and approximately perpendicular to the plane of the pyridine ring. The six-membered xanthene rings adopt flattened boat conformations with the O and methine C atoms deviating from the plane of the other four atoms. PMID:21754076

  6. 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.

  7. Nissan V6 3. 0 litre, 4-cam 24-valve high performance engine

    SciTech Connect

    Nishimura, S.; Fukuhara, T.; Teramoto, M.

    1987-01-01

    Nissan has developed a new VG30DE engine of a high performance version of VG SOHC engine series. It is a 3.0 liter 60/sup 0/ V6 engine, having 4 camshafts, 24 valves, and many advanced technologies. It has developed for LEOPARD sport sedan, FAIRLADY Z sport and MID-4 sport, and introduced to the Japanese domestic market in 1986. A major development target was to achieve high engine performance that fully matches to driver's expectations. To attain this objective, the engine incorporates a number of advanced technologies, such as a cross-flow cooling system, which utilizes a water gallery for the cylinder block and aluminum cylinder heads, ECCS (Electronic Concentrated engine Control System), an individual cylinder knocking control system by cylinder pressure sensors, NVCS (Nissan Valve Timing Control System).

  8. Hydrogen-bonded supramolecular motifs in 2-amino-4,6-dimethoxypyrimidinium 4-hydroxybenzoate monohydrate, 2-amino-4,6-dimethoxypyrimidinium 6-carboxypyridine-2-carboxylate monohydrate and 2-amino-4,6-dimethoxypyrimidinium hydrogen (2R,3R)-tartrate 2-amino-4,6-dimethoxypyrimidine.

    PubMed

    Thanigaimani, Kaliyaperumal; Muthiah, Packianathan Thomas; Lynch, Daniel E

    2007-05-01

    In the crystal structures of the title compounds, C(6)H(10)N(3)O(2)+.C(7)H(5)O(3)-.H2O, (I), C(6)H(10)N(3)O(2)+.C(7)H(4)NO(4)-.H2O, (II), and C(6)H(10)N(3)O(2)+.C(4)H(5)O(6)-.C(6)H(9)N(3)O(2), (III), the 2-amino-4,6-dimethoxypyrimidinium cation [abbreviated as (MeO)2-Hampy+] interacts with the carboxylate group of the corresponding anion through a pair of nearly parallel N-H...O hydrogen bonds to form R(2)(2)(8) ring motifs. In (I), the (MeO)2-Hampy+ cation is centrosymmetrically paired through a pair of N-H...N hydrogen bonds involving the 2-amino group and a ring N atom forming an R(2)(2)(8) motif. In (II), inversion-related R(2)(2)(8) motifs (amino-pyrimidine-carboxylate motifs) are further bridged by N-H...O hydrogen bonds on either side forming a DDAA array of quadruple hydrogen bonds. This array is extended further on either side by O(water)-H...O(methoxy) hydrogen bonds, resulting in an array of six hydrogen bonds (ADDAAD). The water molecule plays a pivotal role, and five hydrogen-bonded fused rings are formed around the water molecule. In (III), the carboxy group of the tartrate anion interacts with the ring N atom and 2-amino group of the neutral (MeO)2-ampy molecule through N-H...O and O-H...N hydrogen bonds. There is also an intramolecular O-H...O hydrogen bond in the tartrate anion. In all three crystal structures, C-H...O hydrogen bonds are observed. PMID:17478916

  9. High antiallergic activity of 5,6,4'-trihydroxy-7,8,3'-trimethoxyflavone and 5,6-dihydroxy-7,8,3',4'-tetramethoxyflavone from eau de cologne mint (Mentha×piperita citrata).

    PubMed

    Sato, Akihiko; Tamura, Hirotoshi

    2015-04-01

    The following compounds with higher antiallergic activities were isolated from eau de cologne mint leaves: 5,6,4'-trihydroxy-7,8-dimethoxyflavone (6), 5,6,4'-trihydroxy-7,8,3'-trimethoxyflavone (7), 5,6-dihydroxy-7,3',4'-trimethoxyflavone (8), 5,6-dihydroxy-7,8,3',4'-tetramethoxyflavone (9), and 5,6-dihydroxy-7,8,4'-trimethoxyflavone (10). The IC50 values of compounds 6-10 against RBL-2H3 cells were 6.7, 2.4, 5.6, 3.0, and 6.1μM. Compounds 7 and 9 (IC50 2.4μM and 3.0μM) had the highest antiallergic activities among the flavonoids previously reported. The amounts of 7, 9, and 10 isolated were fairly high, at 177.7mg/kg, 278.0mg/kg, and 179.7mg/kg in the mint, respectively. LD5 value (index of toxicity) and LD5/IC50 ratio of 7 and 9 indicate that the safety is greater than that of luteolin, a typical antiallergic substance. The extract containing powerful antiallergic flavones, 6-10 with higher hydrophobicity could be selectively separated from the extract containing luteolin and other flavonoid glycosides by partition with dichloromethane and water. Therefore, compounds 7 and 9 in mint, and the dichloromethane extract would be the most potent and preventive resources against type I allergy. PMID:25704366

  10. Methyl 6-eth-oxy-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole-3a-car-boxylate.

    PubMed

    Suresh, G; Srinivasan, J; Bakthadoss, M; Aravindhan, S

    2013-02-01

    In the title compound, C(20)H(19)NO(5), the dihedral angle between the mean plane of the pyran ring (which has a half-chair conformation) and the benzene ring of the chromeno ring system is 7.21 (7)°. The dihedral angle between the mean plane of the chromeno ring system and the isoxazole ring is 21.78 (6)°, while the isoxazole ring forms a dihedral angle of 72.60 (8)° with the attached phenyl ring. In the crystal, mol-ecules are linked via pairs of C-H⋯O hydrogen bonds, forming inversion dimers with an R(2) (2)(10) ring motif. These dimers are linked via C-H⋯N hydrogen bonds, forming chains along [001]. PMID:23424465

  11. 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.

  12. Synthesis and antimalarial activity of 3,3-spiroanellated 5,6-disubstituted 1,2,4-trioxanes.

    PubMed

    Maurya, Ranjani; Soni, Awakash; Anand, Devireddy; Ravi, Makthala; Raju, Kanumuri S R; Taneja, Isha; Naikade, Niraj K; Puri, S K; Wahajuddin; Kanojiya, Sanjeev; Yadav, Prem P

    2013-02-14

    Novel 3,3-spiroanellated 5-aryl, 6-arylvinyl-substituted 1,2,4-trioxanes 19-34 have been synthesized and appraised for their antimalarial activity against multidrug-resistant Plasmodium yoelii nigeriensis in Swiss mice by oral route at doses ranging from 96 mg/kg × 4 days to 24 mg/kg × 4 days. The most active compound of the series (compound 25) provided 100% protection at 24 mg/kg × 4 days, and other 1,2,4-trioxanes 22, 26, 27, and 30 also showed promising activity. In this model, β-arteether provided 100 and 20% protection at 48 mg/kg × 4 days and 24 mg/kg × 4 days, respectively, by oral route. Compound 25 displayed a similar in vitro pharmacokinetic profile to that of reference drug β-arteether. The activity results demonstrated the importance of an aryl moiety at the C-5 position on the 1,2,4-trioxane pharmacophore. PMID:24900640

  13. Entry of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine into the rat brain

    SciTech Connect

    Riachi, N.J.; LaManna, J.C.; Harik, S.I.

    1989-06-01

    We studied blood-to-brain entry of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP), 1-methyl-4-phenylpyridinium (MPP+) and butanol in anesthetized rats using the indicator-fractionation method with right atrial bolus injection. Minimal amounts of MPP+, which has low octanol/water partition coefficient, crossed the blood-brain barrier. MPTP and butanol, both of which have high octanol/water partition coefficients, were almost completely extracted by all regions of the brain on the first pass. The main difference between the MPTP and butanol tracers is that butanol rapidly left the brain with an exponential rate constant of 1.24 min-1, whereas MPTP was avidly retained by the brain with a washout rate constant of 0.10 min-1 (mean values for the four brain regions that we studied). Early retention of MPTP by the brain was not due to its rapid metabolism by monoamine oxidase because pargyline pretreatment did not affect this rate constant. However, 30 min after (/sup 3/H)MPTP injection, brain retention of the 3H tracer was reduced significantly by pargyline treatment, and the ratio of brain MPTP/MPP+ was increased markedly.

  14. Intracellular localization of human Ins(1,3,4,5,6)P5 2-kinase

    PubMed Central

    Brehm, Maria A.; Schenk, Tobias M. H.; Zhou, Xuefei; Fanick, Werner; Lin, Hongying; Windhorst, Sabine; Nalaskowski, Marcus M.; Kobras, Mario; Shears, Stephen B.; Mayr, Georg W.

    2007-01-01

    InsP6 is an intracellular signal with several proposed functions that is synthesized by IP5K [Ins(1,3,4,5,6)P5 2-kinase]. In the present study, we overexpressed EGFP (enhanced green fluorescent protein)–IP5K fusion proteins in NRK (normal rat kidney), COS7 and H1299 cells. The results indicate that there is spatial microheterogeneity in the intracellular localization of IP5K that could also be confirmed for the endogenous enzyme. This may facilitate changes in InsP6 levels at its sites of action. For example, overexpressed IP5K showed a structured organization within the nucleus. The kinase was preferentially localized in euchromatin and nucleoli, and co-localized with mRNA. In the cytoplasm, the overexpressed IP5K showed locally high concentrations in discrete foci. The latter were attributed to stress granules by using mRNA, PABP [poly(A)-binding protein] and TIAR (TIA-1-related protein) as markers. The incidence of stress granules, in which IP5K remained highly concentrated, was further increased by puromycin treatment. Using FRAP (fluorescence recovery after photobleaching) we established that IP5K was actively transported into the nucleus. By site-directed mutagenesis we identified a nuclear import signal and a peptide segment mediating the nuclear export of IP5K. PMID:17705785

  15. Lahnsteinite, Zn4(SO4)(OH)6 · 3H2O, a new mineral from the Friedrichssegen Mine, Germany

    NASA Astrophysics Data System (ADS)

    Chukanov, N. V.; Rastsvetaeva, R. K.; Aksenov, S. M.; Pekov, I. V.; Belakovskiy, D. I.; Blass, G.; Möhn, G.

    2013-12-01

    A new mineral, lahnsteinite, has been found in the dump of the Friedrichssegen Mine, Bad Ems district, Rhineland-Palatinate (Rheinland-Pfalz), Germany. Lahnsteinite, occurring as colorless tabular crystals in the cavities of goethite, is associated with pyromorphite, hydrozincite, quartz, and native copper. The Mohs' hardness is 1.5; the cleavage is perfect parallel to (001). D calc = 2.995 g/cm3, D meas = 2.98(2) g/cm3. The IR spectrum is given. The new mineral is optically biaxial, negative, α = 1.568(2), β = 1.612(2), γ = 1.613(2), 2 V meas = 18(3)°, 2 V calc = 17°. The chemical composition (wt %, electron microprobe data; H2O was determined by gas chromatography of ignition products) is as follows: 3.87 FeO, 1.68 CuO, 57.85 ZnO, 15.83 SO3, 22.3 H2O, total is 101.53. The empirical formula is (Zn3.3Fe0.27Cu0.11)Σ3.91(S0.98O4)(OH)5 · 3H2.10O. The crystal structure has been studied on a single crystal. Lahnsteinite is triclinic, space group P1, a = 8.3125(6), b = 14.545(1), c = 18.504(2) Å, α = 89.71(1), β = 90.05(1), γ = 90.13(1)°, V = 2237.2(3) Å3, Z = 8. The strong reflections in the X-ray powder diffraction pattern [ d, Å ( I, %)] are: 9.30 (100), 4.175 (18), 3.476 (19), 3.290 (19), 2.723 (57), 2.624 (36), 2.503 (35), 1.574 (23). The mineral has been named after its type locality near the town of Lahnstein. The type specimen of lahnsteinite is deposited in the Fersman Mineralogical Museum of the Russian Academy of Sciences, Moscow, registration number 4252/1.

  16. 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.

  17. Near ultraviolet spectroscopic studies of 2,4-diamino-6-piperidinopyrimidine-3-oxide (minoxidil) and 2,4-diamino-6-piperidinopyrimidine (desoxyminoxidil)

    NASA Astrophysics Data System (ADS)

    Thamann, Thomas J.

    The near u.v. spectra of 2,4-diamino-6-piperidinopyrimidine (desoxyminoxidil) and 2,4-diamino-6-piperidinopyrimidine-3-oxide (minoxidil) can be viewed as perturbed pyrimidine spectra. The u.v. properties of pyrimidine and a series of aminopyrimidines, specifically 2,4,6-triaminopyrimidine, are examined to obtain u.v. spectral assignments for desoxyminoxidil and minoxidil. Minoxidil and its desoxy counterpart have C s symmetry, and all π → π* absorptions are allowed 1A' ← 1A' transitions. The two lowest energy π →- π* absorptions observed in minoxidil (262 nm, 292 nm) are tentatively assigned as very mild oxygen → pyrimidine ring charge-transfer transitions. Intensity decreases in protic solvents, and the results of simple Hückel molecular orbital calculations indicate that the 292 nm transition has more charge-transfer character than the 262 nm absorption. The protonated species of desoxyminoxidil and minoxidil have very similar u.v. spectra. This is due to the lack of oxygen-related charge transfer in protonated minoxidil, and the high probability that the positive charge resides in similar environments in the minoxidil and desoxyminoxidil molecular frameworks.

  18. One-pot sonochemical synthesis of 1,3-thiazolidin-4-ones using nano-CdZr4(PO4)6 as a robust heterogeneous catalyst.

    PubMed

    Safaei-Ghomi, Javad; Navvab, Maryam; Shahbazi-Alavi, Hossein

    2016-07-01

    An efficient three-component synthesis of 1,3-thiazolidin-4-ones is described by one-pot condensation of aldehydes, aniline and thioglycolic acid with nano-CdZr4(PO4)6 as a robust heterogeneous catalyst under ultrasonic irradiation. Use of simple and readily available starting materials, experimental simplicity, applying the sonochemical methodology as an efficient method and innocuous means of activation in synthetic chemistry are some advantages of this protocol. PMID:26964928

  19. 40 CFR 721.9750 - 2-Chloro-4,6-bis(substituted)-1,3,5-triazine, dihydrochloride.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-triazine, dihydrochloride. 721.9750 Section 721.9750 Protection of Environment ENVIRONMENTAL PROTECTION... New Uses for Specific Chemical Substances § 721.9750 2-Chloro-4,6-bis(substituted)-1,3,5-triazine... identified generically as 2-chloro-4,6-bis(substituted)-1,3,5-triazine, dihydrochloride (PMN P-91-659)...

  20. Fundamental Kinetics Database Utilizing Shock Tube Measurements (Volumes 1, 2, 3, 4, and Volume 6)

    DOE Data Explorer

    Davidson, D. F.; Hanson, R. K

    The data from shock tube experiments generally takes three forms: ignition delay times, species concentration time-histories and reaction rate measurements. Volume 1 focuses on ignition delay time data measured and published by the Shock Tube Group in the Mechanical Engineering Department of Stanford University. The cut-off date for inclusion into this volume was January 2005. Volume 2 focuses on species concentration time-histories and was cut off December 2005. The two volumes are in PDF format and are accompanied by a zipped file of supporting data. Volume 3 was issued in 2009. Volume 4, Ignition delay times measurements came out in May, 2014, along with Reaction Rates Measurements, Vol 6. Volume 5 is not available at this time.

  1. Preliminary toxicology study of 3,6-diamino-1,2,4,5-tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The calculated acute oral LD 30/50 (lethal dose for 50% of the animals occurring within 30 days after compound administration) value for 3,6-diamino-1,2,4,5-tetrazine (DATZ) was 863 mg/kg in rats. According to classical guidelines, DATZ would be considered slightly to moderately toxic for rats. The calculated acute oral LD {sub 30/50} value was 2,288 mg/kg in mice and would be considered slightly to moderately toxic for mice. Skin application studies using rabbits demonstrated DATZ to be a nonirritant. The eye study using rabbits disclosed DATZ to be a very mild irritant. The sensitization study using guinea pigs did not show DATZ to have potential sensitizing properties.

  2. Preliminary toxicology study of 3,6-diamino-1,2,4,5-tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The calculated acute oral LD 30/50 (lethal dose for 50% of the animals occurring within 30 days after compound administration) value for 3,6-diamino-1,2,4,5-tetrazine (DATZ) was 863 mg/kg in rats. According to classical guidelines, DATZ would be considered slightly to moderately toxic for rats. The calculated acute oral LD [sub 30/50] value was 2,288 mg/kg in mice and would be considered slightly to moderately toxic for mice. Skin application studies using rabbits demonstrated DATZ to be a nonirritant. The eye study using rabbits disclosed DATZ to be a very mild irritant. The sensitization study using guinea pigs did not show DATZ to have potential sensitizing properties.

  3. Antimosquito properties of 2-substituted phenyl/benzylamino-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin--ium chlorides against Anopheles arabiensis.

    PubMed

    Narayanaswamy, Venugopala K; Gleiser, Raquel M; Chalannavar, Raju K; Odhav, Bharti

    2014-03-01

    Eight novel dihydropyrimidine analogs named DHPM1-DHPM8 was synthesized in their hydrochloride salt form using one pot synthesis between methyl 2-chloro-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate and substituted arylamines in isopropanol. The antimosquito effect of the test compounds were assessed against the adult mosquito Anopheles arabiensis. For adulticidal properties the test compounds were sprayed onto ceramic tiles and screened using the cone bio-assay method. The larvicidal activity was tested by monitoring larval mortality daily and up to 3 days of exposure. Repellency properties were tested in a feeding-probe assay using unfed female Anopheles arabiensis. Compounds DHPM1, DHPM4, DHPM5 and DHPM6 exerted larval mortality equivalent to temephos (trade name Abate, a commercial larvicidal compound). Compounds DHPM1 to DHPM5 repelled or knocked down 92 to 98% of mosquitoes exposed to rodent skin treated with the compounds. None of the compounds showed any significant activity against the adult mosquito Anopheles arabiensis. PMID:24506684

  4. 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.

  5. Molecular characterization, biological activity, and in silico study of 2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methoxy-4H-chromen-4-one as a novel selective COX-2 inhibitor

    NASA Astrophysics Data System (ADS)

    Rullah, Kamal; Mohd Aluwi, Mohd Fadhlizil Fasihi; Yamin, Bohari M.; Baharuddin, Mohd Syukri; Ismail, Nor Hadiani; Teruna, Hilwan Yuda; Bukhari, Syed Nasir Abbas; Jantan, Ibrahim; Jalil, Juriyati; Husain, Khairana; Wai, Lam Kok

    2015-02-01

    The present study aimed to characterize and investigate 2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methoxy-4H-chromen-4-one (22) as a novel selective COX-2 inhibitor. The data collected from the single X-ray crystallographic analysis and in silico study provide important insights on the molecular conformation and the binding interactions that are responsible for the COX-2 selectivity.

  6. Mixed-metal chloro sulfido cluster complex of molybdenum and platinum, (Mo sub 3 Pt sub 2 S sub 4 Cl sub 4 (PEt sub 3 ) sub 6 )

    SciTech Connect

    Saito, Taro; Tsuboi, Toshio; Kajitani, Yoshimichi; Yamagata, Tsuneaki; Imoto, Hideo )

    1991-09-04

    In the authors recent publication, syntheses of mixed-metal chloro sulfido and chloro selenido complexes of molybdenum and nickel were reported. They were prepared by the reaction of (Mo{sub 3}X{sub 4}Cl{sub 4}(PEt{sub 3}){sub 3}(MeOH){sub 2}) (X = S, Se){sup 2} with Ni(cod){sub 2} (cod = 1,5-cyclooctadiene). In the present study, another excellent building block compound, Pt(cot){sub 2}, was reacted with the same trinuclear molybdenum complex, and the mixed-metal cluster complex (Mo{sub 3}Pt{sub 2}S{sub 4}Cl{sub 4}(PEt{sub 3}){sub 6}) (1) with an unexpected structure was obtained.

  7. 40 CFR 721.805 - Benzenamine, 4,4′-[1,3-phenylenebis(1-methylethyl idene)]bis[2,6-dimethyl-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... workplace. Requirements as specified in § 721.63 (a)(1), (a)(3), (a)(4), (a)(5)(iv) through (a)(5)(xv), (a)(6)(i), (a)(6)(ii), (b) (concentration set at 0.1 percent), and (c). (ii) Hazard communication... subject to reporting. (1) The chemical substance benzenamine, 4,4′- bis[2,6-dimethyl- (CAS Registry...

  8. The metabolism of gamma-2,3,4,5,6-pentachlorocyclohex-1-ene and gamma-hexachlorocyclohexane in rats.

    PubMed

    Grover, P L; Sims, P

    1965-08-01

    1. After intraperitoneal administration, gamma-hexachlorocyclohexane (Gammexane) and gamma-2,3,4,5,6-pentachlorocyclohex-1-ene were converted by rats into 2,3,5- and 2,4,5-trichlorophenol, which were excreted as free phenols and as sulphuric acid and glucuronic acid conjugates. 2. Derivatives of 2,4,5-trichlorophenol and 2,4,5-trichlorophenyl glucosiduronic acid and 2,4-dichlorophenylmercapturic acid were isolated from the urine as metabolites of gamma-2,3,4,5,6-pentachlorocyclohex-1-ene. 3. The phenolic metabolites of gamma-hexachlorocyclohexane and gamma-2,3,4,5,6-pentachlorocyclohex-1-ene isolated from urine were similar to those of 1,2,4-trichlorobenzene, which indicates that the two latter compounds are intermediates in gamma-hexachlorocyclohexane metabolism in rats. PMID:4158352

  9. Construction of New Coordination Polymers from 4'-(2,4-disulfophenyl)- 3,2':6'3"-terpyridine: Polymorphism, pH-dependent syntheses, structures, and properties

    NASA Astrophysics Data System (ADS)

    Zhang, Li; Li, Chao-Jie; He, Jia-En; Chen, Yin-Yu; Zheng, Sheng-Run; Fan, Jun; Zhang, Wei-Guang

    2016-01-01

    Nine new coordination compounds, namely, [Co(HDSPTP)2(H2O)44H2O (H2DSPTP=4'-(2,4-disulfophenyl)-3,2':6'3"-terpyridine, 1 and 2), {[Ni(DSPTP)(H2O)43H2O}n (3), {[Cu(HDSPTP)2(H2O)3]·8H2O}n (4), {[Cu(HDSPTP)2(H2O)36H2O}n (5), {[Cu(DSPTP)(H2O)2]·H2O}n (6), {[Zn(DSPTP)(H2O)2]·2H2O}n (7), {[Cd(DSPTP)(H2O)2]·2H2O}n (8), and [Ag2(DSPTP)(H2O)]n (9), were constructed based on a new ligand containing both terpyridyl and sulfo groups. The reactions of H2DSPTP with Co(NO3)2.6H2O resulted in two mononuclear complexes (compounds 1 and 2). They are polymorphisms that display different hydrogen bonding networks. They are selectively synthesized by altering the added alkalis. The reaction of H2DSPTP with Ni(NO3)2·6H2O resulted in a 1D "S-shaped" coordination chain (compound 3). The reactions of Cu(II) with H2DSPTP at different pH value resulted in the following three compounds: two kinds of 1D chains obtained at pH 3.0 and 4.0 for compounds 4 and 5, respectively, and a 3D framework based on binuclear ring units with 4-connected sra topology (Compound 6). The reactions of H2DSPTP with ds-block ions resulted in the following three compounds: a Zn(II) (compound 7) and a Cd(II) (compound 8) 3D frameworks with structures similar to that in compound 6, and a 3D framework based on tetranuclear Ag(I) SBUs with binodal (4,8)-connected flu type 3D framework topology. The structural diversity is mainly attributed to the rich coordination modes (from monodentate to μ7-mode) and conformations (cis-cis and cis-trans) of HDSPTP-/DSPTP2- ligands and the metal center and can be controllable synthesized by altering the alkalis, and pH value. Thermal stability of all compounds was performed, and the thermal behaviors of compounds 6 and 8 were further explored by PXRD. Compound 6 exhibits low thermal stability and undergo a crystalline-crystalline-amorphous phase transition as temperature increases from 25 °C to 200 °C, and show amorphous-crystalline phase transition when rehydrated

  10. pVT-Second Virial Coefficients B(T ), Viscosity η(T ), and Self-Diffusion ρD(T) of the Gases: BF3, CF4, SiF4, CCl4, SiCl4, SF6, MoF6, WF6, UF6, C(CH3)4, and Si(CH3)4 Determined by Means of an Isotropic Temperature-Dependent Potential

    NASA Astrophysics Data System (ADS)

    Zarkova, L.; Hohm, U.

    2002-03-01

    We present results on self-consistent calculations of second pVT-virial coefficients B(T), viscosity data η(T), and diffusion coefficients ρD(T) for eleven heavy globular gases: boron trifluoride (BF3), carbon tetrafluoride (CF4), silicon tetrafluoride (SiF4), carbon tetrachloride (CCl4), silicon tetrachloride (SiCl4), sulfur hexafluoride (SF6), molybdenum hexafluoride (MoF6), tungsten hexafluoride (WF6), uranium hexafluoride (UF6), tetramethyl methane (C(CH3)4, TMM), and tetramethyl silane (Si(CH3)4, TMS). The calculations are performed mainly in the temperature range between 200 and 900 K by means of isotropic n-6 potentials with temperature-dependent separation rm(T) and potential well depth ɛ(T). The potential parameters at T=0 K (ɛ, rm, n) and the enlargement of the first level radii δ are obtained solving an ill-posed problem of minimizing the squared deviations between experimental and calculated values normalized to their relative experimental error. The temperature dependence of the potential is obtained as a result of the influence of vibrational excitation on binary interactions. This concept of the isotropic temperature-dependent potential (ITDP) is presented in detail where gaseous SF6 will serve as an example. The ITDP is subsequently applied to all other gases. This approach and the main part of the results presented here have already been published during 1996-2000. However, in some cases the data are upgraded due to the recently improved software (CF4, SF6) and newly found experimental data (CF4, SiF4, CCl4, SF6).

  11. All-cis 1,2,3,4,5,6-hexafluorocyclohexane is a facially polarized cyclohexane

    NASA Astrophysics Data System (ADS)

    Keddie, Neil S.; Slawin, Alexandra M. Z.; Lebl, Tomas; Philp, Douglas; O'Hagan, David

    2015-06-01

    The highest-energy stereoisomer of 1,2,3,4,5,6-hexafluorocyclohexane, in which all of the fluorines are ‘up’, is prepared in a 12-step protocol. The molecule adopts a classic chair conformation with alternate C-F bonds aligned triaxially, clustering three highly electronegative fluorine atoms in close proximity. This generates a cyclohexane with a high molecular dipole (μ = 6.2 D), unusual in an otherwise aliphatic compound. X-ray analysis indicates that the intramolecular Fax···Fax distances (˜2.77 Å) are longer than the vicinal Fax···Feq­ distances (˜2.73 Å) suggesting a tension stabilizing the chair conformation. In the solid state the molecules pack in an orientation consistent with electrostatic ordering. Our synthesis of this highest-energy isomer demonstrates the properties that accompany the placement of axial fluorines on a cyclohexane and the unusual property of a facially polarized ring in organic chemistry. Derivatives have potential as new motifs for the design of functional organic molecules or for applications in supramolecular chemistry design.

  12. The prototoxin LYPD6B modulates heteromeric α3β4-containing nicotinic acetylcholine receptors, but not α7 homomers.

    PubMed

    Ochoa, Vanessa; George, Andrew A; Nishi, Rae; Whiteaker, Paul

    2016-03-01

    Prototoxins are a diverse family of membrane-tethered molecules expressed in the nervous system that modulate nicotinic cholinergic signaling, but their functions and specificity have yet to be completely explored. We tested the selectivity and efficacy of leukocyte antigen, PLAUR (plasminogen activator, urokinase receptor) domain-containing (LYPD)-6B on α3β4-, α3α5β4-, and α7-containing nicotinic acetylcholine receptors (nAChRs). To constrain stoichiometry, fusion proteins encoding concatemers of human α3, β4, and α5 (D and N variants) subunits were expressed in Xenopus laevis oocytes and tested with or without LYPD6B. We used the 2-electrode voltage-clamp method to quantify responses to acetylcholine (ACh): agonist sensitivity (EC50), maximal agonist-induced current (Imax), and time constant (τ) of desensitization. For β43343 and β43433, LYPD6B decreased EC50 from 631 to 79 μM, reduced Imax by at least 59%, and decreased τ. For β43-α5D-β43 and β434-α-α5D, LYPD6B decreased Imax by 63 and 32%, respectively. Thus, LYPD6B acted only on (α3)34)2 and (α3)2(α5D)(β4)2 and did not affect the properties of (α3)2(β4)3, α7, or (α3)2(α5N)(β4)2 nAChRs. Therefore, LYPD6B acts as a mixed modulator that enhances the sensitivity of (α3)34)2 nAChRs to ACh while reducing ACh-induced whole-cell currents. LYPD6B also negatively modulates α3β4 nAChRs that include the α5D common human variant, but not the N variant associated with nicotine dependence. PMID:26586467

  13. Mitochondria Targeted Peptides Protect Against 1-Methyl-4-Phenyl-1,2,3,6-Tetrahydropyridine Neurotoxicity

    PubMed Central

    Yang, Lichuan; Zhao, Kesheng; Calingasan, Noel Y.; Luo, Guoxiong; Szeto, Hazel H.

    2009-01-01

    Abstract A large body of evidence suggests that mitochondrial dysfunction and oxidative damage play a role in the pathogenesis of Parkinson's disease (PD). A number of antioxidants have been effective in animal models of PD. We have developed a family of mitochondria-targeted peptides that can protect against mitochondrial swelling and apoptosis (SS peptides). In this study, we examined the ability of two peptides, SS-31 and SS-20, to protect against 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) neurotoxicity in mice. SS-31 produced dose-dependent complete protection against loss of dopamine and its metabolites in striatum, as well as loss of tyrosine hydroxylase immunoreactive neurons in substantia nigra pars compacta. SS-20, which does not possess intrinsic ability in scavenging reactive oxygen species, also demonstrated significant neuroprotective effects on dopaminergic neurons of MPTP-treated mice. Both SS-31 and SS-20 were very potent (nM) in preventing MPP+ (1-methyl-4-phenylpyridinium)-induced cell death in cultured dopamine cells (SN4741). Studies with isolated mitochondria showed that both SS-31 and SS-20 prevented MPP+-induced inhibition of oxygen consumption and ATP production, and mitochondrial swelling. These findings provide strong evidence that these neuroprotective peptides, which target both mitochondrial dysfunction and oxidative damage, are a promising approach for the treatment of PD. Antioxid. Redox Signal. 11, 2095–2104. PMID:19203217

  14. Luminescence properties of the CsSnBr3 phase in metastable Cs4SnBr6

    NASA Astrophysics Data System (ADS)

    Myagkota, S. V.; Savchin, P. V.; Voloshinovskiĭ, A. S.; Demkiv, T. M.; Boĭko, Ya. V.; Vus, R. S.; Demkiv, L. S.

    2008-08-01

    Crystalline materials of the compositions Cs4SnBr6, CsSnBr3, and CsBr-Sn (0.1 mol %) are investigated using x-ray diffraction and luminescent methods. The formation of the CsSnBr3 phase is found to occur in metastable Cs4SnBr6 and CsBr-Sn. It is established that the CsSnBr3 crystalline phase in the Cs4SnBr6 metastable phase is a more stable compound as compared to the CsSnBr3 bulk crystal, which undergoes oxidation and hydration in air.

  15. Syntheses, structures and luminescence for zinc coordination polymers based on a multifunctional 4‧-(3-carboxyphenyl)- 3,2‧:6‧,3″-terpyridine ligand

    NASA Astrophysics Data System (ADS)

    Cheng, Yue; Yang, Meng-Lin; Hu, Huai-Ming; Xu, Bing; Wang, Xiaofang; Xue, Ganglin

    2016-07-01

    Six new coordination polymers, [ZnLCl]n(1), [ZnL2]n·2nH2O (2), [Zn2L(o-bdc)(OH)]n·0.5nH2O (3), [Zn2L(m-bdc)(OH)]n·nH2O (4), [Zn2L2(p-bdc) (H2O)2]n·nH2O (5), [Zn2L(1,2,4-btc)(H2O)]n(6), (HL=4‧-(3-carboxyphenyl)- 3,2‧:6‧,3″-terpyridine, H2(o-bdc)= benzene-1,2-dicarboxylic acid, H2(m-bdc)= benzene-1,3-dicarboxylic acid, H2(p-bdc)= benzene-1,4-dicarboxylic acid, H3(1,2,4-btc)= benzene-1,2,4-tricarboxylic acid) have been synthesized under the hydrothermal conditions. Compound 1 displays a 3-connected 2D network structure with point symbol of {82.10}. Compound 2 exhibits 1D infinite loop chain structure. Compound 3 possesses a (3,8)-connected 3D framework composed of tetranuclear units with point symbol of {43}2{46.618.84}. Compound 4 features a typical 2D hcb network based on tetranuclear zinc(II) units with point symbol of {44.62}. Compound 5 presents a classical two-fold penetration sql network with point symbol of {63}. Compound 6 can be seen as a (3,3,6)-connected 3D net with point symbol of {42.64.89}{42.6}{63}. The thermal stability and luminescent properties of compounds 1-6 in the solid state are discussed in detail.

  16. 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 (3.3-22μM) values compared to TZ9. PMID:26965855

  17. 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.

  18. 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.

  19. Tetrahedral-Network Organo-Zincophosphates: Syntheses and Structures of (N(2)C(6)H(14)).Zn(HPO(4))(2).H(2)O, H(3)N(CH(2))(3)NH(3).Zn(2)(HPO(4))(3) and (N(2)C(6)H(14)).Zn(3)(HPO(4))(4)

    SciTech Connect

    Chavez, Alejandra V.; Hannooman, Lakshitha; Harrison, William T.A.; Nenoff, Tina M.

    1999-05-07

    The solution-mediated syntheses and single crystal structures of (N2C6H14)·Zn(HPO4)2·H2O (I), H3N(CH2)3NH3·Zn2(HPO4)3 (II), and (N2C6H14)·Zn3(HPO4)4 (III) are described. These phases contain vertex-sharing Zn04 and HP04 tetrahedra, accompanied by doubly- protonated organic cations. Despite their formal chemical relationship, as members of the series of t·Znn(HP04)n+1 (t= template, n = 1-3), these phases adopt fimdamentally different crystal structures, as one-dimensional, two-dimensional, and three-dimensional Zn04/HP04 networks, for I, II, and III respectively. Similarities and differences to some other zinc phosphates are briefly discussed. Crystal data: (N2C6H14)·Zn(HP04)2·H20, Mr = 389.54, monoclinic, space group P21/n (No. 14), a = 9.864 (4) Å, b = 8.679 (4) Å, c = 15.780 (3) Å, β = 106.86 (2)°, V= 1294.2 (8) Å3, Z = 4, R(F) = 4.58%, RW(F) = 5.28% [1055 reflections with I >3σ(I)]. H3N(CH2)3NH3·Zn2(HP04)3, Mr = 494.84, monoclinic, space group P21/c (No. 14), a= 8.593 (2)Å, b= 9.602 (2)Å, c= 17.001 (3)Å, β= 93.571 (8)°, V = 1400.0 (5) Å3, Z = 4, R(F) = 4.09%, RW(F) = 4.81% [2794 reflections with I > 3σ (I)]. (N2C6H14)·Zn3(HP04)4, Mr= 694.25, monoclinic, space group P21/n (No. 14), a = 9.535 (2) Å, b = 23.246 (4)Å, c= 9.587 (2)Å, β= 117.74 (2)°, V= 1880.8 (8) Å3, Z = 4, R(F) = 3.23%, RW(F) = 3.89% [4255 reflections with

  20. 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.

  1. 2,2-Dimethyl-5-[(pyridin-2-yl-amino)-methyl-idene]-1,3-dioxane-4,6-dione.

    PubMed

    Shi, Jian-You; Li, Jin-Qi; Tong, Rong-Sheng; Lin, He; Lu, Chen

    2011-01-01

    In the title compound, C(12)H(12)N(2)O(4), the dihedral angle between the pyridine and enamine planes is 3.5 (3)°, while the angle between the dioxanedione (seven atoms) and enamine planes is 4.6 (3)°. The dioxane ring approximates an envelope conformation. PMID:21522947

  2. Synthesis of 2,6-trans- and 3,3,6-trisubstituted tetrahydropyran-4-ones from Maitland-Japp derived 2H-dihydropyran-4-ones: a total synthesis of diospongin B.

    PubMed

    Clarke, Paul A; Nasir, Nadiah Mad; Sellars, Philip B; Peter, Alejandra M; Lawson, Connor A; Burroughs, James L

    2016-07-12

    6-Substituted-2H-dihydropyran-4-one products of the Maitland-Japp reaction have been converted into tetrahydropyrans containing uncommon substitution patterns. Treatment of 6-substituted-2H-dihydropyran-4-ones with carbon nucleophiles led to the formation of tetrahydropyran rings with the 2,6-trans-stereochemical arrangement. Reaction of the same 6-substituted-2H-dihydropyran-4-ones with l-Selectride led to the formation of 3,6-disubstituted tetrahydropyran rings, while trapping of the intermediate enolate with carbon electrophiles in turn led to the formation 3,3,6-trisubstituted tetrahydropyran rings. The relative stereochemical configuration of the new substituents was controlled by the stereoelectronic preference for pseudo-axial addition of the nucleophile and trapping of the enolate from the opposite face. Application of these methods led to a synthesis of the potent anti-osteoporotic diarylheptanoid natural product diospongin B. PMID:27340028

  3. Synthesis and thermoelectric properties of Re3As6.6In0.4 with Ir3Ge7 crystal structure.

    PubMed

    Verchenko, Valeriy Y; Vasiliev, Anton S; Tsirlin, Alexander A; Kulbachinskii, Vladimir A; Kytin, Vladimir G; Shevelkov, Andrei V

    2013-01-01

    The Re3As7- x In x solid solution was prepared for x ≤ 0.5 by heating the elements in stoichiometric ratios in evacuated silica tubes at 1073 K. It crystallizes with the Ir3Ge7 crystal structure, space group Im-3m, with a unit-cell parameter a ranging from 8.716 to 8.747 Å. The crystal structure and properties were investigated for a composition with x = 0.4. It is shown that indium substitutes arsenic exclusively at one crystallographic site, such that the As-As dumbbells with d As-As = 2.54 Å remain intact. Re3As6.6In0.4 behaves as a bad metal or heavily doped semiconductor, with electrons being the dominant charge carriers. It possesses high values of Seebeck coefficient and low thermal conductivity, but relatively low electrical conductivity, which leads to rather low values of the thermoelectric figure of merit. PMID:23946913

  4. CVD Growth of 3C-SiC on 4H/6H Mesas

    SciTech Connect

    Neudeck,P.; Trunek, A.; Spry, D.; Powell, J.; Du, H.; Skowronski, M.; Huang, X.; Dudley, M.

    2006-01-01

    This article describes growth and characterization of the highest quality reproducible 3C-SiC heteroepitaxial films ever reported. By properly nucleating 3C-SiC growth on top of perfectly on-axis (0001) 4H-SiC mesa surfaces completely free of atomic scale steps and extended defects, growth of 3C-SiC mesa heterofilms completely free of extended crystal defects can be achieved. In contrast, nucleation and growth of 3C-SiC mesa heterofilms on top of 4H-SiC mesas with atomic-scale steps always results in numerous observable dislocations threading through the 3C-SiC epilayer. High-resolution X-ray diffraction (HRXRD) and high resolution cross-sectional transmission electron microscopy (HRXTEM) measurements indicate non-trivial, in-plane, lattice mismatch between the 3C and 4H layers. This mismatch is somewhat relieved in the step-free mesa case via misfit dislocations confined to the 3C/4H interfacial region without dislocations threading into the overlying 3C-SiC layer. These results indicate that the presence or absence of steps at the 3C/4H heteroepitaxial interface critically impacts the quality, defect structure, and relaxation mechanisms of single-crystal heteroepitaxial 3C-SiC films.

  5. CFD Growth of 3C-SiC on 4H/6H Mesas

    NASA Technical Reports Server (NTRS)

    Neudeck, Philip G.; Trunek, Andrew J.; Spry, David J.; Powell, J. Anthony; Du, Hui; Skowronski, Marek; Huang, XianRong; Dudley, Michael

    2006-01-01

    This article describes growth and characterization of the highest quality reproducible 3C-SiC heteroepitaxial films ever reported. By properly nucleating 3C-SiC growth on top of perfectly on-axis (0001) 4H-SiC mesa surfaces completely free of atomic scale steps and extended defects, growth of 3C-SiC mesa heterofilms completely free of extended crystal defects can be achieved. In contrast, nucleation and growth of 3C-SiC mesa heterofilms on top of 4H-SiC mesas with atomic-scale steps always results in numerous observable dislocations threading through the 3C-SiC epilayer. High-resolution X-ray diffraction and transmission electron microscopy measurements indicate non-trivial in-plane lattice mismatch between the 3C and 4H layers. This mismatch is somewhat relieved in the step-free mesa case via misfit dislocations confined to the 3C/4H interfacial region without dislocations threading into the overlying 3C-SiC layer. These results indicate that the presence or absence of steps at the 3C/4H heteroepitaxial interface critically impacts the quality, defect structure, and relaxation mechanisms of single-crystal heteroepitaxial 3C-SiC films.

  6. 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). PMID:26755393

  7. Chemopreventive potential of 3-[2,6-bis(4-fluorophenyl)-3-methylpiperidin-4-ylideneamino]-2-thioxoimidazolidin-4-one on 7,12-dimethylbenz[a]anthracene (DMBA) induced hamster buccal pouch carcinogenesis.

    PubMed

    Thanusu, J; Kanagarajan, V; Nagini, S; Gopalakrishnan, M

    2010-12-01

    In the present work, a new bis heterocyclic compound comprising both the piperidone and thiohydantoin nuclei namely 3-[2,6-bis(4-fluorophenyl)-3-methylpiperidin-4-ylideneamino]-2-thioxoimidazolidin-4-one was synthesised and characterised with the help of mp, elemental analysis, FT-IR, MS and one-dimensional NMR ((1)H and (13)C) spectra. The inhibitory effect of 3-[2,6-bis(4-fluorophenyl)-3-methylpiperidin-4-ylideneamino]-2-thioxoimidazolidin-4-one on 7,12-dimethylbenz[a]anthracene (DMBA) induced buccal pouch carcinogenesis was investigated in Syrian male hamsters. All the hamsters that were painted with DMBA on their buccal pouches for 14 weeks developed squamous cell carcinoma. Administration of 3-[2,6-bis(4-fluorophenyl)-3-methylpiperidin-4-ylideneamino]-2-thioxoimidazolidin-4-one effectively suppressed the oral carcinogenesis initiated with the DMBA as revealed by a reduced incidence of neoplasms. Lipid peroxidation, glutathione (GSH) content and the activities of glutathione peroxidase (GPx), glutathione S-transferase (GST) were used to biomonitor the chemopreventive potential of 3-[2,6-bis(4-fluorophenyl)-3-methylpiperidin-4-ylideneamino]-2-thioxoimidazolidin-4-one. Lipid peroxidation was found to be significantly decreased, whereas GSH, GPx, GST and GGT were elevated in the oral mucosa of tumour bearing animals. Our data suggest that 3-[2,6-bis(4-fluorophenyl)-3-methylpiperidin-4-ylideneamino]-2-thioxoimidazolidin-4-one may exert its chemopreventive effects in the oral mucosa by modulation of lipid peroxidation, antioxidants and detoxification systems. PMID:20370536

  8. 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.

  9. Cloning and characterization of a gene (UVR3) required for photorepair of 6-4 photoproducts in Arabidopsis thaliana.

    PubMed Central

    Nakajima, S; Sugiyama, M; Iwai, S; Hitomi, K; Otoshi, E; Kim, S T; Jiang, C Z; Todo, T; Britt, A B; Yamamoto, K

    1998-01-01

    UV radiation induces two major classes of pyrimidine dimers: the pyrimidine [6-4] pyrimidone photoproduct (6-4 product) and the cyclobutane pyrimidine dimer (CPD). Many organisms produce enzymes, termed photolyases, that specifically bind to these damage products and split them via a UV-A/blue light-dependent mechanism, thereby reversing the damage. These photolyases are specific for either CPDs or 6-4 products. A gene that expresses a protein with 6-4 photolyase activity in vitro was recently cloned from Drosophila melanogaster and Xenopus laevis. We report here the isolation of a homolog of this gene, cloned on the basis of sequence similarity, from the higher plant Arabidopsis thaliana. This cloned gene produces a protein with 6-4 photolyase activity when expressed in Escherichia coli. We also find that a previously described mutant of Arabidopsis (uvr3) that is defective in photoreactivation of 6-4 products carries a nonsense mutation in this 6-4 photolyase homolog. We have therefore termed this gene UVR3. Although homologs of this gene have previously been shown to produce a functional 6-4 photolyase when expressed in heterologous systems, this is the first demonstration of a requirement for this gene for photoreactivation of 6-4 products in vivo. PMID:9421527

  10. Suppression of Adipogenesis by 5-Hydroxy-3,6,7,8,3',4'-Hexamethoxyflavone from Orange Peel in 3T3-L1 Cells.

    PubMed

    Wang, Yu; Lee, Pei-Sheng; Chen, Yi-Fen; Ho, Chi-Tang; Pan, Min-Hsiung

    2016-09-01

    We reported previously that hydroxylated polymethoxyflavones (HPMFs) effectively suppressed obesity in high-fat-induced mouse. In this study, we further investigated the molecular mechanism of action of 5-hydroxy-3,6,7,8,3',4'-hexamethoxyflavone (5-OH-HxMF), one of major HPMFs in orange peel. Treatment of 5-OH-HxMF effectively inhibited lipid accumulation by 55-60% in a dose-dependent manner. The 5-OH-HxMF attenuated adipogenesis through downregulating adipogenesis-related transcription factors such as peroxisome proliferator-activated receptor gamma (PPARγ) and CCAAT/enhancer-binding proteins (C/EBPs), as well as downstream target fatty acid synthase and acetyl-CoA carboxylase (ACC). 5-OH-HxMF activated adenosine monophosphate-activated protein kinase signaling and silent mating type information regulation 1 (SIRTUIN 1 or SIRT1) in 3T3-L1 adipocytes to decrease lipid accumulation. In addition, the inhibition rate of lipid accumulation was compared between 5-OH-HxMF and 3,5,6,7,8,3',4'-heptamethoxyflavone (HpMF). 5-OH-HxMF inhibited lipid accumulation 15-20% more than HpMF did, indicating that hydroxyl group at position 5 can be a key factor in the suppression of adipogenesis. PMID:27542074

  11. Prevention of the nigrostriatal toxicity of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine by inhibitors of 3,4-dihydroxyphenylethylamine transport.

    PubMed

    Mayer, R A; Kindt, M V; Heikkila, R E

    1986-10-01

    The 3,4-dihydroxyphenylethylamine (DA, dopamine) uptake inhibitors GBR 13,069, amfonelic acid, WIN-35,065-2, WIN-35,428, nomifensine, mazindol, cocaine, McN-5908, McN-5847, and McN-5292 were effective in preventing [3H]DA and [3H]1-methyl-4-phenylpyridinium (MPP+) uptake in rat and mouse neostriatal tissue slices. These DA uptake inhibitors also were effective in attenuating the MPP+-induced release of [3H]DA in vitro. 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) administration to mice (6 X 25 mg/kg i.p.) resulted in a large (70-80%) decrement in neostriatal DA. WIN-35,428 (5 mg/kg), GBR 13,069 (10 mg/kg), McN-5292 (5 mg/kg), McN-5908 (2 mg/kg), and amfonelic acid (2 mg/kg), when administered intraperitoneally 30 min prior to each MPTP injection, fully protected against MPTP-induced neostriatal damage. Other DA uptake inhibitors showed partial protection in vivo at the doses selected. Desmethylimipramine did not prevent [3H]MPP+ uptake or MPP+-induced release of [3H]DA in vitro, and did not protect against MPTP neurotoxicity in vivo. These results support the hypothesis put forth previously by others that the active uptake of MPP+ by dopaminergic neurons is necessary for toxicity. PMID:3489072

  12. Cr4 + :Gd3Sc2Ga3O12 passive Q-switch for the Cr3 + :LiCaAlF6 laser

    NASA Astrophysics Data System (ADS)

    Kuo, Yen-Kuang; Yang, Yang; Birnbaum, Milton

    1994-05-01

    A Cr4+:Gd3Sc2Ga3O12 (Cr4+:GSGG) broad-band saturable absorber has been demonstrated to be an excellent passive Q-switch for the flashlamp-pumped tunable Cr3+:LiCaAlF6 (Cr:LiCAF) laser at room temperature. A single Q-switched laser output pulse of 11 mJ in energy and 37 ns in duration at 778 nm was obtained in a nonoptimized laser.

  13. 2-(4-Chlorobenzyl)-6-arylimidazo[2,1-b][1,3,4]thiadiazoles: synthesis, cytotoxic activity and mechanism of action.

    PubMed

    Kumar, Sujeet; Hegde, Mahesh; Gopalakrishnan, Vidya; Renuka, Vinaya Kumar; Ramareddy, Sureshbabu A; De Clercq, Erik; Schols, Dominique; Gudibabande Narasimhamurthy, Anil Kumar; Raghavan, Sathees C; Karki, Subhas S

    2014-09-12

    The cytotoxic activity of a new series of 2-(4'-chlorobenzyl)-5,6-disubstituted imidazo[2,1-b][1,3,4]thiadiazoles against different human and murine cancer cell lines is reported. Among the tested compounds, two derivatives namely 2-(4-chlorobenzyl)-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde 4i and 2-(4-chlorobenzyl)-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl thiocyanate 5i emerged as the most potent against all the cell lines. To investigate the mechanism of action, we selected compounds 4i for cell cycle study, analysis of mitochondrial membrane potential and Annexin V-FITC flow cytometric analysis and DNA fragmentation assay. Results showed that 4i induced cytotoxicity by inducing apoptosis without arresting the cell cycle. PMID:25064346

  14. Synthesis, structural characterization and biological activity of fluorinated Schiff-bases of the type [C6H4-1-(OH)-3-(CHdbnd NArF)

    NASA Astrophysics Data System (ADS)

    Avila-Sorrosa, Alcives; Hernández-González, Jorge Ignacio; Reyes-Arellano, Alicia; Toscano, Rubén A.; Reyes-Martínez, Reyna; Roberto Pioquinto-Mendoza, J.; Morales-Morales, David

    2015-04-01

    A series of fluorinated imines of the type [C6H4-1-(OH)-3-(CHdbnd NArF)]; ArFdbnd C6H4-4-F (1), C6H3-2,3-F2 (2), C6H3-3,5-F2 (3), C6H2-2,4,6-F3 (4), C6H4-3-CF3 (5), C6H3-3,5-(CF3)2 (6), were synthesized and fully characterized including single crystal X-ray diffraction analyses of compounds [C6H4-1-(OH)-3-(CHdbnd NC6H4-4-F)] (1), [C6H4-1-(OH)-3-(CHdbnd NC6H3-3,5-F2)] (3), [C6H4-1-(OH)-3-(CHdbnd NC6H4-3-CF3)] (5). Further analyses of these results allowed the identification of the predominant non-covalent interactions and supramolecular arrangements in the solid state. Exploration of the anti-bacterial activity against both gram-positive and gram-negative bacteria showed those compounds including F or CF3 substituents at the meta positions i.e. [C6H4-1-(OH)-3-(CHdbnd NC6H3-3,5-F2)] (3), [C6H4-1-(OH)-3-(CHdbnd NC6H4-3-CF3)] (5), [C6H4-1-(OH)-3-(CHdbnd NC6H3-3,5-(CF3)2)] (6), to be the best when their activity is compared versus ampicillin.

  15. Photoluminescence properties of a novel red emitting Ba10F2(PO4)6:Eu3+ phosphor

    NASA Astrophysics Data System (ADS)

    Peng, You-shun; Shi, Wei-wei; Han, Cong-lin; Kang, Yan-yan; Wang, Yan-su; Zhang, Zhi-wei

    2015-06-01

    A novel red-emitting phosphor Ba10F2(PO4)6:Eu3+ is synthesized by a high-temperature solid-state reaction. X-ray powder diffraction (XRD) analysis confirms the phase formation of Ba10F2(PO4)6:Eu3+ materials. The photoluminescence excitation (PLE) and emission (PL) spectra, the concentration dependence of the emission intensity, decay curves and Commission International de I'Eclairage (CIE) of the phosphors are investigated. It is observed that Ba10F2(PO4)6:Eu3+ phosphors exhibit two dominating bands situated at 591 and 616 nm, originating from the 5D0 → 7F1 and 5D0 → 7F2 transition of the Eu3+ ion, respectively. The decay time is also determined for various concentrations of Eu3+ in Ba10F2(PO4)6:Eu3+. Crystal lattice, PL spectra and decay time analysis indicate there exist two isolated Eu3+ crystallography sites in Ba10F2(PO4)6. The calculated color coordinates lie in the red region. Therefore, Ba10F2(PO4)6:Eu3+ phosphors may be good candidates for red components in near-UV (NUV) white LEDs.

  16. Synthesis and properties of the derivatives of 2-alkylthio-4-oxo-3,4- (and -1,4)-dihydropyrido-[2,3-d]pyrimidine-5- and -6-carboxylic acids.

    PubMed

    Sladowska, H; Bartoszko-Malik, A; Zawisza, T

    1990-01-01

    Condensation of diethyl 2-amino-6-methylpyridine-3,4-dicarboxylate (I) with the corresponding isothiocyanates afforded derivatives of ethyl 4-oxo-2-thioxo-1,2,3,4-tetrahydropyrido [2,3-d]pyrimidine-5-carboxylate (V-VII). Alkylation of (V), (VI) and (XI) gave the corresponding derivatives of ethyl 2-alkylthio-4-oxo-3,4-(and 1,4)-dihydropyrido[2,3-d]pyrimidine-5- and -6- carboxylate [(XII-XVI), (XX-XXII)]. Some of the obtained compounds were active pharmacologically. PMID:2337442

  17. 2-Amino-6-methyl-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile.

    PubMed

    Ziaulla, Mohamed; Banu, Afshan; Begum, Noor Shahina; Panchamukhi, Shridhar I; Khazi, I M

    2011-01-01

    In the title compound, C(10)H(12)N(2)S, one of the C atoms of the cyclo-hexene ring (at position 6) and the methyl group attached to it are disordered over two sets of sites in a 0.650 (3):0.350 (3) ratio. The cyclo-hexene ring in both the major and minor occupancy conformers adopts a half-chair conformation. The thio-phene ring is essentially planar (r.m.s. deviation = 0.05 Å). In the crystal, N-H⋯N hydrogen bonds involving the amino groups result in inversion dimers with R(2) (2)(12) graph-set motif. Further N-H⋯N hydrogen bonds involving the amino and carbonitrile groups generate zigzag chains along the a axis. PMID:21522444

  18. Synthesis and Antifungal Activity of Natural Product-Based 6-Alkyl-2,3,4,5-tetrahydropyridines

    PubMed Central

    Dai, Liyan; Jacob, Melissa R.; Khan, Shabana I.; Khan, Ikhlas A.; Clark, Alice M.; Li, Xing-Cong

    2011-01-01

    Seven 6-alkyl-2,3,4,5-tetrahydropyridines (5a–5g) that mimic the natural 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-hexadecyl-2,3,4,5-tetrahydropyridine) and 5f (6-heptadecyl-2,3,4,5-tetrahydropyridine) being the most active. Compound 5e exhibited minimum fungicidal concentrations (MFCs) of 3.8, 15.0, 7.5, and 7.5 μg/mL against Cryptococcus neoformans, Candida albicans, Candida glabrata, and Candida krusei, respectively. The antifungal activities of these compounds appear to be associated with the C-6 side chain length. This study represents the first effort to evaluate antifungal activities of synthetic analogs of the newly identified fire ant venom alkaloids. PMID:21905650

  19. Microscale Synthesis of 1-Bromo-3-Chloro-5-Iodobenzene: An Improved Deamination of 4-Bromo-2-Chloro-6-Iodoaniline

    ERIC Educational Resources Information Center

    Pelter, Michael W.; Pelter, Libbie S. W.; Colovic, Dusanka; Strug, Regina

    2004-01-01

    The sequence of microscale mixing of 1-bromo-3-chloro-5-iodobenzene along with reductive deamination of 4-bromo-2-chloro-6-iodoaniline is described. This novel deamination approach is beneficial in final product separation and higher product output.

  20. Microstructure and dielectric tunable properties of Ba0.6Sr0.4TiO3-Mg2SiO4-MgO composite.

    PubMed

    He, Yanyan; Xu, Yebin; Liu, Ting; Zeng, Chunlian; Chen, Wanping

    2010-07-01

    Ba(0.6)Sr(0.4)TiO(3)-Mg(2)SiO(4)-MgO composite ceramics were prepared by a solid-state reaction method and their dielectric tunable characteristics were investigated for the potential application as microwave tunable materials. The addition of Mg(2)SiO(4)-MgO into Ba(0.6)Sr(0.4)TiO(3) forms ferroelectric (Ba(0.6)Sr(0.4)TiO(3))-dielectric (Mg(2)SiO(4)-MgO) composites and shifts the Curie temperature to a lower temperature. The dielectric constant and loss tangent of Ba(0.6)Sr(0.4)TiO(3)-Mg(2)Si(O4)- MgO composites have been decreased and the overall tunability is maintained at a sufficiently high level. The microwave dielectric properties of Ba(0.6)Sr(0.4)TiO(3)-Mg(2)Si(O4)-MgO composites were evaluated. Ba(0.6)Sr(0.4)TiO(3)-Mg(2)SiO(4)-MgO composites have tunability of 9.2 to 10.5% at 100 kHz under 2 kV/mm, indicating that it is a promising candidate material for tunable microwave applications requiring a low dielectric constant. PMID:20639146

  1. The crystal structures of m,o-Ce3Pt4Sn6 and Ce1-xPt6Al13+2x

    NASA Astrophysics Data System (ADS)

    Paschinger, Werner; Yubuta, Kunio; Saiga, Yuta; Takabatake, Toshiro; Giester, Gerald; Rogl, Peter

    2016-05-01

    The crystal structures of two novel ternary compounds, Ce3Pt4Sn6 and Ce1-xPt6Al13+2x (x = 0.207), have been derived by direct methods from X-ray single crystal data. Whereas Ce1-xPt6Al13+2x is of a new structure type (a = 1.42224(2) nm, c = 0.87367(1) nm, space group P 6 bar 2 m), Ce3Pt4Sn6 was found to crystallize in two different crystal modifications, (i) a monoclinic variant (a = 0.93682(2) nm, b = 0.46145(1) nm, c = 1.40434(3) nm, β = 99.635(1)°, space group P21/m), which is isotypic with the Y3Pt4Ge6-type and (ii) an orthorhombic modification (a = 2.76394(4) nm, b = 0.460588(7) nm, c = 0.93530(1) nm, space group Pnma), which crystallizes with the ordered Pr3Pt4Ge6-type. For the monoclinic arrangement m-Ce3Pt4Sn6 an intrinsically defect growth pattern was found - it grows in two related motifs (opposite directions of pentagonal units) in the ratio of 90% : 10% ensuring a stoichiometric composition. TEM observation directly revealed intrinsic building defects detected by single crystal X-ray diffraction for m-Ce3Pt4Sn6. Diffuse streaks in electron diffraction and inhomogeneous contrasts in a high resolution TEM image indicate the existence of a random stacking sequence between two related motifs.

  2. ZIP4 Regulates Pancreatic Cancer Cell Growth by Activating IL-6/STAT3 Pathway via Zinc Finger Transcription Factor CREB

    PubMed Central

    Zhang, Yuqing; Bharadwaj, Uddalak; Logsdon, Craig D.; Chen, Changyi; Yao, Qizhi; Li, Min

    2010-01-01

    Purpose Recent studies indicate a strong correlation of zinc transporter ZIP4 and pancreatic cancer progression; however, the underlying mechanisms are unclear. We have recently found that ZIP4 is overexpressed in pancreatic cancer. In this study, we investigated the signaling pathway through which ZIP4 regulates pancreatic cancer growth. Experimental Design The expression of cyclin D1, IL-6, and STAT3 in pancreatic cancer xenografts and cells were examined by real time PCR, Bio-Plex cytokine assay, and Western blot, respectively. The activity of CREB is examined by a promoter activity assay. Results Cyclin D1 was significantly increased in the ZIP4 overexpressing MIA PaCa-2 cells (MIA-ZIP4)-injected orthotopic xenografts and was downregulated in the ZIP4 silenced ASPC-1 (ASPC-shZIP4) group. The phosphorylation of signal transducer and activator of transcription 3 (STAT3), an upstream activator of cyclin D1, was increased in MIA-ZIP4 cells, and decreased in ASPC-shZIP4 cells. IL-6, a known upstream activator for STAT3, was also found to be significantly increased in the MIA-ZIP4 cells and xenografts, and decreased in the ASPC-shZIP4 group. Overexpression of ZIP4 led to a 75% increase of IL-6 promoter activity, and caused increased phosphorylation of cAMP response element binding protein (CREB). Conclusions Our study suggest that ZIP4 overexpression causes increased IL-6 transcription via CREB, which in turn activates STAT3, and leads to increased cyclin D1 expression, resulting in increased cell proliferation and tumor progression in pancreatic cancer. These results elucidated a novel pathway in ZIP4-mediated pancreatic cancer growth, and suggest new therapeutic targets including ZIP4, IL-6, and STAT3 in pancreatic cancer treatment. PMID:20160059

  3. Crystal growth and spin reorientation transition in Sm0.4Er0.6FeO3 orthoferrite

    NASA Astrophysics Data System (ADS)

    Zhao, Xiangyang; Zhang, Kailin; Xu, Kai; Man, Peiwen; Xie, Tao; Wu, Anhua; Ma, Guohong; Cao, Shixun; Su, Liangbi

    2016-04-01

    High quality Sm0.4Er0.6FeO3 single crystal has been successfully grown by the floating zone method. Temperature dependence of the magnetizations of Sm0.4Er0.6FeO3 under ZFC process is studied in the temperature range of 4-300 K. Spin reorientation transition between Γ2 (Gz, Fx) and Γ4 (Gx, Fz) is observed in the temperature range of 170-210 K, which is significantly lower than that of SmFeO3, while much higher than that of ErFeO3. A compensation point (35.8 K) corresponding to zero magnetization and a spontaneous magnetization reversal transition at 49.5 K are observed in Sm0.4Er0.6FeO3. Temperature-induced SRT of Sm0.4Er0.6FeO3 is systematically studied by THz-TDS range from 40 K to 300 K. The temperature dependence of amplitude of AFM mode coincides well with the magnetization measurement which demonstrate that SRT in Sm0.4Er0.6FeO3 can be studied through the amplitude of AFM mode FID emission. The AF mode frequency is almost invariant, while the F mode frequency significantly decreases with increasing temperature, which could be explained by the temperature dependence of anisotropy energy.

  4. Construction of monomers and chains assembled by 3d/4f metals and 4 Prime -(4-carboxyphenyl)-2,2 Prime :6 Prime ,2 Double-Prime -terpyridine

    SciTech Connect

    Yang, Juan; Hu, Rui-Xiang; Zhang, Man-Bo

    2012-12-15

    A series of transition metal and lanthanide complexes of 4 Prime -(4-carboxyphenyl)-2,2 Prime :6 Prime ,2 Double-Prime -terpyridine (HL, 1), namely [M(L){sub 2}]{center_dot}5H{sub 2}O (M=Ni, 2; Co, 3), [Zn(L){sub 2}]{sub n}{center_dot}0.5nH{sub 2}O (4) and [Ln(L){sub 3}]{sub n} (Ln=Nd, 5; Gd, 6; Er, 7) were hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction. Isomorphic compounds 2 and 3 are mononuclear molecules with two ligand chelating to the metal centers via tridentate terpyridyl, while compound 4 adopts 1D chain-like structure, in which five-coordinate zinc centers are surrounded by three ligands. Compounds 5-7 also display 1D chain-like structure, but the nine-coordinate lanthanide centers bonded by four ligands. Luminescent property indicates that compound 4 exhibits photoluminescence in the solid state at room temperature. - Graphical abstract: Six complexes of 4 Prime -(4-carboxyphenyl)-2,2 Prime :6 Prime ,2 Double-Prime -terpyridine were synthesized via assembly with transition metal and lanthanide ions, respectively. Among them, [Ni(L){sub 2}]{center_dot}5H{sub 2}O and [Co(L){sub 2}]{center_dot}5H{sub 2}O are monomers, while [Zn(L){sub 2}]{sub n}{center_dot}0.5nH{sub 2}O and [Ln(L){sub 3}]{sub n} display chain-like structures. Highlights: Black-Right-Pointing-Pointer Compounds of 4 Prime -(4-carboxyphenyl)-2,2 Prime :6 Prime ,2 Double-Prime -terpyridine were synthesized. Black-Right-Pointing-Pointer [Ni(L){sub 2}]{center_dot}5H{sub 2}O and [Co(L){sub 2}]{center_dot}5H{sub 2}O are monomers. Black-Right-Pointing-Pointer [Zn(L){sub 2}]{sub n}{center_dot}0.5nH{sub 2}O and [Ln(L){sub 3}]{sub n} display chain-like structures.

  5. Aluminum acceptor four particle bound exciton complex in 4H, 6H, and 3C SiC

    NASA Technical Reports Server (NTRS)

    Clemen, L. L.; Devaty, R. P.; Macmillan, M. F.; Yoganathan, M.; Choyke, W. J.; Larkin, D. J.; Powell, J. A.; Edmond, J. A.; Kong, H. S.

    1993-01-01

    Evidence is presented for a four particle acceptor complex in 3C, 6H, and 4H SiC, obtained in low-temperature photoluminescence and cathodoluminescence experiments. The new lines were observed in p-type films lightly doped with aluminum, of 6H, 4H, and 3C SiC grown on the silicon (0001) face of 6H SiC under special conditions. The lines increase in intensity as more aluminum is added during growth. The multiplicity of observed lines is consistent with symmetry-based models similar to those which have been proposed to describe 4A centers in p-type zincblende semiconductors.

  6. 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. PMID:22622667

  7. Reversible addition of water to the high-hydride-content cluster [Rh6(PiPr3)6H12][BArF4]2. Synthesis and Structure of [Rh6PiPr3)6H11(OH)][BArF4]2.

    PubMed

    Douglas, Thomas M; Brayshaw, Simon K; Raithby, Paul R; Weller, Andrew S

    2008-02-01

    The hydroxyhydrido salt [Rh(6)(P(i)Pr(3))(6)H(11)(OH)][BArF(4)](2) results from the addition of water to [Rh(6)(P(i)Pr(3))(6)H(12)][BArF(4)](2). This reaction is reversible, and the addition of dihydrogen to [Rh(6)(P(i)Pr(3))(6)H(11)(OH)][BArF(4)](2) results in the elimination of water and the regeneration of the hydride cluster. PMID:18181618

  8. Supramolecular aggregation of Ni(salen) with (C6F5)2Hg and [o-C6F4Hg]3.

    PubMed

    Tsunoda, Mitsukimi; Fleischmann, Martin; Jones, J Stuart; Bhuvanesh, Nattamai; Scheer, Manfred; Gabbaï, François P

    2016-03-15

    As part of our ongoing interest in the supramolecular chemistry of fluorinated organomercurials, we have investigated the interaction of bis(pentafluorophenyl)mercury ((C6F5)2Hg), and trimeric (perfluoro-o-phenylene)mercury ([o-C6F4Hg]3), with nickel(ii) N,N'-bis(salicylidene)ethylenediamine) (Ni(salen)). While solution studies monitored by UV-VIS spectroscopy suggest that Ni(salen) interacts with the trinuclear mercury complex in solution, the 1 : 1 adduct (Ni(salen)-(C6F5)2Hg) and the 1 : 1 adducts Ni(salen)-[o-C6F4Hg]3 and [Ni(salen)-[o-C6F4Hg]3-THF-H2O] can be obtained by slow evaporation of solutions containing the two building blocks. While arene-fluoroarene and hydrogen bonding interactions, as well as interactions between mercury and the salen ligand are the predominant forces responsible for the formation of these adducts, Ni(salen)-[o-C6F4Hg]3 and [Ni(salen)-[o-C6F4Hg]3-THF-H2O] also display short Ni-Hg separations consistent with the presence of metallophilic interactions. Quantum theory of atoms in molecules (QTAIM) analyses of the Ni-Hg interactions in these adducts finds that these interactions are dominated by electrostatic and dispersion forces, despite featuring non-negligible covalent contributions. PMID:26865181

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

    SciTech Connect

    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.

  10. Characterization of galactic bars from 3.6 μm S4G imaging

    NASA Astrophysics Data System (ADS)

    Díaz-García, S.; Salo, H.; Laurikainen, E.; Herrera-Endoqui, M.

    2016-03-01

    Context. Stellar bars play an essential role in the secular evolution of disk galaxies because they are responsible for the redistribution of matter and angular momentum. Dynamical models predict that bars become stronger and longer in time, while their rotation speed slows down. Aims: We use the Spitzer Survey of Stellar Structure in Galaxies (S4G) 3.6 μm imaging to study the properties (length and strength) and fraction of bars at z = 0 over a wide range of galaxy masses (M∗ ≈ 108-1011 M⊙) and Hubble types (-3 ≤ T ≤ 10). Methods: We calculated gravitational forces from the 3.6 μm images for galaxies with a disk inclination lower than 65°. We used the maximum of the tangential-to-radial force ratio in the bar region (Qb) as a measure of the bar-induced perturbation strength for a sample of ~600 barred galaxies. We also used the maximum of the normalized m = 2 Fourier density amplitude (A2max) to characterize the bar. Bar sizes were estimated i) visually; ii) from ellipse fitting; iii) from the radii of the strongest torque; and iv) from the radii of the largest m = 2 Fourier amplitude in the bar region. By combining our force calculations with the H i kinematics from the literature, we estimated the ratio of the halo-to-stellar mass (Mh/M∗) within the optical disk and by further using the universal rotation curve models, we obtained a first-order model of the rotation curve decomposition of 1128 disk galaxies. Results: We probe possible sources of uncertainty in our Qb measurements: the assumed scale height and its radial variation, the influence of the spiral arms torques, the effect of non-stellar emission in the bar region, and the dilution of the bar forces by the dark matter halo (our models imply that only ~10% of the disks in our sample are maximal). We find that for early- and intermediate-type disks (-3 ≤ T< 5), the relatively modest influence of the dark matter halo leads to a systematic reduction of the mean Qb by about 10-15%, which is

  11. Down-regulation of intestinal apical calcium entry channel TRPV6 by ubiquitin E3 ligase Nedd4-2.

    PubMed

    Zhang, Wei; Na, Tao; Wu, Guojin; Jing, Haiyan; Peng, Ji-Bin

    2010-11-19

    Nedd4-2 is an archetypal HECT ubiquitin E3 ligase that disposes target proteins for degradation. Because of the proven roles of Nedd4-2 in degradation of membrane proteins, such as epithelial Na(+) channel, we examined the effect of Nedd4-2 on the apical Ca(2+) channel TRPV6, which is involved in transcellular Ca(2+) transport in the intestine using the Xenopus laevis oocyte system. We demonstrated that a significant amount of Nedd4-2 protein was distributed to the absorptive epithelial cells in ileum, cecum, and colon along with TRPV6. When co-expressed in oocytes, Nedd4-2 and, to a lesser extent, Nedd4 down-regulated the protein abundance and Ca(2+) influx of TRPV6 and TRPV5, respectively. TRPV6 ubiquitination was increased, and its stability was decreased by Nedd4-2. The Nedd4-2 inhibitory effects on TRPV6 were partially blocked by proteasome inhibitor MG132 but not by the lysosome inhibitor chloroquine. The rate of TRPV6 internalization was not significantly altered by Nedd4-2. The HECT domain was essential to the inhibitory effect of Nedd4-2 on TRPV6 and to their association. The WW1 and WW2 domains interacted with TRPV6 terminal regions, and a disruption of the interactions by D204H and D376H mutations in the WW1 and WW2 domains increased TRPV6 ubiquitination and degradation. Thus, WW1 and WW2 may serve as a molecular switch to limit the ubiquitination of TRPV6 by the HECT domain. In conclusion, Nedd4-2 may regulate TRPV6 protein abundance in intestinal epithelia by controlling TRPV6 ubiquitination. PMID:20843805

  12. [Monograph for 3-(4-methylbenzylidene)camphor (4-MBC)--HBM values for the sum of metabolites 3-(4-carboxybenzylidene)camphor (3-4CBC) and 3-(4-carboxybenzylidene)-6-hydroxycamphor (3-4 CBHC) in the urine of adults and children. Statement of the HBM Commission of the German Federal Environment Agency].

    PubMed

    2016-01-01

    The substance 3-(4-methylbenzylidene)camphor (4-MBC, CAS-No. 36861-47-9 as well as 38102-62-4) is used as UV-filter in cosmetics, mainly in sunscreen lotions. National as well as European evaluations are available for the substance, especially from the Scientific Committee on Consumer Products (SCCP). The SCCP did not derive a TDI-value, but used for a MoS assessment a NOAEL of 25 mg/(kg bw · d) based on effects on the thyroid gland of rats in a subchronic study with oral administration. Newer studies, however, indicate lower NOAEL values, leading to tolerable daily intakes of 0,01 mg/kg bw. The HBM Commission established for the metabolite 3-(4-carboxybenzylidene)camphor (3-4CBC) HBM-I values of 0,09 mg/l urine for adults and 0,06 mg/l urine for children. HBM-I values for the metabolite 3-(4-carboxybenzylidene)-6-hydroxycamphor (3-4CBHC) were set at 0,38 mg/l urine for adults and 0,25 mg/l urine for children. The rounded HBM-I value for the sum of metabolites 3-4CBC und 3-4CBHC is accordingly 0,5 mg/l urine for adults and 0,3 mg/l urine for children. PMID:26721474

  13. Syntheses, X-ray Structures, and Solution Properties of [V(4)O(4){(OCH(2))(3)CCH(3)}(3)(OC(2)H(5))(3)] and [V(4)O(4){(OCH(2))(3)CCH(3)}(2)(OCH(3))(6)]: Examples of New Ligand Coordination Modes.

    PubMed

    Crans, Debbie C.; Jiang, Feilong; Chen, John; Anderson, Oren P.; Miller, Mary M.

    1997-03-12

    Tetranuclear vanadium complexes with alkoxy ligands, [V(4)O(4){&mgr;,&mgr;,&mgr;(3)-(OCH(2))(3)CCH(3)}(2)(OCH(3))(6)] (1) and [V(4)O(4){&mgr;-(OCH(2))(3)CCH(3)}{&mgr;,&mgr;(3)-(OCH(2))(3)CCH(3)}{&mgr;,&mgr;,&mgr;(3)-(OCH(2))(3)CCH(3)}(OR)(3)] (R = C(2)H(5) (2), R = CH(CH(3))(2) (3), R = CH(3) (4)), were synthesized by reacting VO(OR)(3) and H(3)thme (H(3)thme = 1,1,1-tris(hydroxymethyl)ethane) in alcohol. Complex 1 crystallized in the monoclinic space group P2(1)/n with a = 9.646(4) Å, b = 11.502(3) Å, c = 11.960(3) Å, beta = 90.20(3) degrees, V = 1326.9 (7) Å(3), Z = 2 and R (wR(2)) = 0.045 (0.143). Complex 2 also crystallized in the monoclinic space group P2(1)/n with a = 8.290(8) Å, b = 12.237(2) Å, c = 29.118(4) Å, beta = 89.455(9) degrees, V = 2954(3) Å(3), Z = 4, and R(wR(2)) = 0.049 (0.126). Both 1 and 2 are neutral, discrete complexes possessing a common [V(4)O(16)](12)(-) core, which consists of four vanadium(V) atoms chelated by two (1) or three (2) tridentate thme(3)(-) ligands and by six (1) or three (2) RO(-) groups. Compound 1 exhibits a crystallographically required inversion center; in contrast, complex 2 exhibits no crystallographically imposed symmetry, and its three trialkoxy ligands each coordinate differently (one thme(3)(-) is coordinated in a new coordination mode with the oxygens in a terminal, doubly-bridging and triply-bridging mode). Both compounds 1 and 2 maintain their structures in solution, although compound 1 also forms a second minor species upon dissolution. Sequential exchanges of the RO(-) groups in complexes 2 and 3 were investigated by (51)V and (1)H NMR spectroscopy. For example, [V(4)O(4)(thme)(3)(OC(2)H(5))(3)] will react with CH(3)OH to generate [V(4)O(4)(thme)(3)(OCH(3))(3)] (4). These reactions were found to be reversible. The time scale of the alcohol exchange reactions were found to vary depending on the vanadium center that is undergoing the exchange. PMID:11669666

  14. Identification of metabolites of 4-nonylphenol isomer 4-(3',6'-dimethyl-3'-heptyl) phenol by rat and human liver microsomes.

    PubMed

    Ye, Xiaoyun; Bishop, Amber M; Needham, Larry L; Calafat, Antonia M

    2007-08-01

    Nonylphenol (NP) has been widely used for more than 50 years in the synthesis of NP ethoxylates, which are important nonionic surfactants. NP is considered an endocrine disruptor based on in vitro and in vivo animal studies. However, the toxic effects of NP in humans are unknown. Information regarding the metabolic fate of 4-t-nonylphenol (4-tNP), a mixture of commercial NP branched isomers, in mammalian species is limited. This information is critical for the identification of adequate biomarkers of exposure to NP that could be used for exposure and risk assessment. We identified metabolites of one 4-tNP isomer, namely, 4-(3',6'-dimethyl-3'-heptyl) phenol (P363-NP), using rat and human liver microsomes. The P363-NP metabolites were extracted by on-line solid-phase extraction and then separated and detected using high-performance liquid chromatography/tandem mass spectrometry. Using the genuine standard, we unambiguously identified 4-(3',6'-dimethyl-3'-heptyl) catechol (P363-NC) as the main P363-NP metabolite when using human liver microsomes. Based on their chromatographic behavior and mass spectral fragmentation patterns, several other metabolites were tentatively identified, including a hydroxylated P363-NP with the alcohol functional group on the branched alkyl chain and its oxidative metabolite, a catechol with a hydroxylated alkyl side chain. Furthermore, the metabolite profile of P363-NP using rat and human enzymes was compared. Our findings suggest that P363-NC could be used as a biomarker to assess exposure to 4-tNP, although additional research to evaluate its suitability as a biomarker is warranted. PMID:17460028

  15. Structural and light up-conversion luminescence properties of Er3+-Yb3+-W6+ substituted Bi4Ti3O12

    NASA Astrophysics Data System (ADS)

    Bokolia, Renuka; Rai, Vineet K.; Chauhan, Lalita; Sreenivas, K.

    2016-05-01

    The structural and light up-conversion (UC) luminescence properties of W6+ substituted Bi3.79Er0.03Yb0.18Ti3-xWxO12 (0 ≤ x ≤ 0.10) ceramics prepared by solid state reaction method have been investigated. X-ray diffraction (XRD) confirms the formation of single phase material with orthorhombic structure. A decrease in the lattice parameters and unit cell volume is observed with increasing W content. Strong UC luminescence at 527, 548 and 662 nm is seen under an excitation of 980 nm for an optimum W content (x = 0.06) and is attributed to the transitions 2H11/2 →4I15/2, 4S3/2 →4I15/2 and 4F9/2 →4I15/2 respectively. The improved UC luminescence is ascribed to the reduced defects such as oxygen vacancies and change in the crystal field around Er3+ ions due to B-site (Ti4+) substitution with W6+ ions. Enhanced UC emission is observed for an optimum content of w6+ in the prepared composition Bi3.79Er0.03Yb0.18Ti3-xWxO12 for x = 0.06.

  16. Co3(HCOO)6 microporous metal-organic framework membrane for separation of CO2/CH4 mixtures.

    PubMed

    Zou, Xiaoqin; Zhang, Feng; Thomas, Sebastien; Zhu, Guangshan; Valtchev, Valentin; Mintova, Svetlana

    2011-10-17

    Continuous metal-organic framework-type Co(3)(HCOO)(6) intergrown films with a one-dimensional zigzag channel system and pore aperture of 5.5 Å are prepared by secondary growth on preseeded macroporous glass-frit disks and silicon wafers. The adsorption behavior of CO(2) or CH(4) single gases on the Co(3)(HCOO)(6) membrane is investigated by in situ IR spectroscopy. It is shown that the isosteric heats of adsorption for CO(2) (17.7 kJ mol(-1)) and CH(4) (14.4 kJ mol(-1)) do not vary with increasing amount of adsorbed gases. The higher value of isosteric heat for CO(2) is an indication of the stronger interaction between the CO(2) and the Co(3)(HCOO)(6) membrane. The Co(3)(HCOO)(6) membrane is studied by binary gas permeation of CO(2) and CH(4) at different temperatures (0, 25, and 60 °C). The membrane has CO(2)/CH(4) selectivity with a separation factor higher than 10, which is due to the unique structure and molecular sieving effect. Upon increasing the temperature from 0 to 60 °C, the preferred permeance of CO(2) over CH(4) is increased from 1.70×10(-6) to 2.09×10(-6) mol m(-2) s(-1) Pa(-1), while the separation factor for CO(2)/CH(4) shows a corresponding decrease from 15.95 to 10.37. The effective pore size of the Co(3)(HCOO)(6) material combined with the pore shape do not allow the two molecules to pass simultaneously, and once the CO(2) molecules are diffused in the micropores, the CH(4) is blocked. The supported Co(3)(HCOO)(6) membrane retains high mechanical stability after a number of thermal cycles. PMID:21922579

  17. VUV spectroscopy of complex fluoride systems Na0.4(Y1-xREx)0.6F2.2 (RE3+ = Nd3+, Tm3+)

    NASA Astrophysics Data System (ADS)

    Makhov, V. N.; Uvarova, T. V.; Kirm, M.; Vielhauer, S.

    2016-05-01

    Emission and excitation spectra as well as luminescence decay kinetics of complex non-stoichiometric fluoride crystals Na0.4(Y1-xNdx)0.6F2.2 (x = 0.005, 0.05, 0.2, 1) and Na0.4(Y1-xTmx)0.6F2.2 (x = 0.0005, 0.01, 0.05, 0.1) have been studied in the VUV spectral range at liquid-helium (T ∼ 10 K) temperatures. It has been shown that these crystals show intense broad-band VUV luminescence due to the interconfiguration 5d-4f transitions in Nd3+ and Tm3+ ions. Remarkable concentration quenching is observed for Nd3+ 5d-4f luminescence whereas fast (spin-allowed) 5d-4f luminescence of Tm3+ shows no concentration quenching for the studied doping level up to 10%. The spin-allowed 5d-4f luminescence of Tm3+ in these crystals was found to be rather weak compared to spin-forbidden 5d-4f luminescence because of efficient nonradiative relaxation from higher-energy 5d states of Tm3+ to the lowest-energy 5d level responsible for spin-forbidden 5d-4f luminescence. The studied fluoride systems can be considered as promising active media for the development of VUV solid state lasers with optical pumping.

  18. 40 CFR 721.1705 - Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid, diazotized, (3-aminophenyl)phosphonic acid and... Significant New Uses for Specific Chemical Substances § 721.1705 Benzoic acid, 3-amino-, diazotized,...

  19. 40 CFR 721.1705 - Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid, diazotized, (3-aminophenyl)phosphonic acid and... Significant New Uses for Specific Chemical Substances § 721.1705 Benzoic acid, 3-amino-, diazotized,...

  20. 40 CFR 721.1705 - Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid, diazotized, (3-aminophenyl)phosphonic acid and... Significant New Uses for Specific Chemical Substances § 721.1705 Benzoic acid, 3-amino-, diazotized,...

  1. Natural product-based 6-hydroxy-2 3 4 6-tetrahydropyrrolo[1 2-a]pyrimidinium Scaffold as a new antifungal template

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Synthetic analogues of the marine-derived class of natural products phloeodictines have been prepared and exhibited potent in vitro fungicidal activities against a broad array of fungal pathogens including drug-resistant strains. The 6-hydroxy-2,3,4,6-tetrahydropyrrolo[1,2-a] pyrimidinium structura...

  2. 3-(1'-Cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-5,5-dimethyl-1,4-dihydropyridazin-6-one (CEP-32215), a new wake-promoting histamine H3 antagonist/inverse agonist.

    PubMed

    Hudkins, Robert L; Gruner, John A; Raddatz, Rita; Mathiasen, Joanne R; Aimone, Lisa D; Marino, Michael J; Bacon, Edward R; Williams, Michael; Ator, Mark A

    2016-07-01

    CEP-32215 is a new, potent, selective, and orally bioavailable inverse agonist of the histamine H3 receptor (H3R) with drug-like properties. High affinity in human (hH3R Ki = 2.0 ± 0.2 nM) and rat (rH3R Ki = 3.6 ± 0.7 nM) H3R radioligand binding assays was demonstrated. Potent functional antagonism (Kb = 0.3 ± 0.1 nM) and inverse agonism (EC50 = 0.6 ± 0.2 nM) were demonstrated in [(35)S]guanosine 5(')-O-(γ-thio)-triphosphate binding assays. Oral bioavailability and dose-related exposure was consistent among rat, dog, and monkey. After oral dosing, occupancy of H3R by CEP-32215 was estimated by the inhibition of ex vivo binding in rat cortical slices (ED50 = 0.1 mg/kg p.o.). Functional antagonism in brain was demonstrated by the inhibition of R-α-methylhistamine-induced drinking in the rat dipsogenia model (ED50 = 0.92 mg/kg). CEP-32215 significantly increased wake duration in the rat EEG model at 3-30 mg/kg p.o. Increased motor activity, sleep rebound or undesirable events (such as spike wave or seizure activity) was not observed following doses up to 100 mg/kg p.o., indicating an acceptable therapeutic index. CEP-32215 may have potential utility in the treatment of a variety of sleep disorders. This article is part of the Special Issue entitled 'Histamine Receptors'. PMID:26400408

  3. Chemically induced Parkinson's disease: intermediates in the oxidation of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine to the 1-methyl-4-phenyl-pyridinium ion

    SciTech Connect

    Chacon, J.N.; Chedekel, M.R.; Land, E.J.; Truscott, T.G.

    1987-04-29

    Various unstable intermediate oxidation states have been postulated in the metabolic activation of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine to the 1-methyl-4-phenyl pyridinium ion. We now report the first direct observation of these free radical intermediates by pulse radiolysis and flash photolysis. Studies are described of various reactions of such species, in particular with dopamine whose autoxidation to dopamine quinone is reported to be potentiated by 1-methyl-4-phenyl-1,2,3, 6-tetrahydropyridine.

  4. 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.

  5. 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. PMID:26918248

  6. Synthesis of some novel pyrazolo[3,4-b]pyridine and pyrazolo[3,4-d]pyrimidine derivatives bearing 5,6-diphenyl-1,2,4-triazine moiety as potential antimicrobial agents.

    PubMed

    El-Sayed Ali, Tarik

    2009-11-01

    The reaction of 5,6-diphenyl-3-hydrazino-1,2,4-triazine (1) with bis(methylthio)methylene]malononitrile (2) afforded 5-amino-1-(5,6-diphenyl-1,2,4-triazin-3-yl)-3-(methylthio)-1H-pyrazole-4-carbonitrile (3). Compound 3 reacted with thiourea to give 3,4-diaminopyrazolo[3,4-d]pyrimidine 5, which was treated with benzoyl chloride to give pyrazolo[5,4,3-kl]pyrimido[4,3-d]pyrimidine 6. Treatment of 3 with acetic anhydride produced 3-methylthio-pyrazolo[3,4-d]pyrimidine derivative 7, which was allowed to react with hydrazine hydrate to give the corresponding hydrazino derivative 8. Heterocyclization of 8 with benzoyl chloride and sodium pyruvate afforded the polyfused heterocycles 9 and 10, respectively. Reaction of 3 with benzoylacetone yielded pyrazolo[3,4-b]pyridine 12, which was allowed to react with malononitrile and acetanilide to get heterocyclic systems 13 and 14, respectively. Interaction of 3 with cyanoacetone gave pyrazolo[3,4-b]pyridine 15, which was refluxed in formic acid to yield pyrazolo[4',3':5,6]pyrido[4,3-d]pyrimidine 16. Reaction of 3 with 2 afforded the triazinylpyrazole derivative 17, which was reacted with hydrazine hydrate to give dipyrazolo[1,5-a:3',4'-d]pyrimidine 19. Furthermore, treatment of the latter compound with methyl anthranilate furnished tetraheterocyclic compound 21. Structures of the products have been determined by elemental analysis and spectral studies. All compounds have been screened for their antibacterial and antifungal activities. Compounds 9, 10, 13, 19 and 21 showed maximum activity comparable to the standard drugs with lower toxicity in the case of 9 and 10. PMID:19586688

  7. Acute toxicity of cadmium, copper, zinc, ammonia, 3,3 prime -dichlorobenzidine, 2,6-dichloro-4-nitroaniline, methylene chloride, and 2,4,6-trichlorophenol to juvenile grass shrimp and killifish

    SciTech Connect

    Burton, D.T.; Fisher, D.J. )

    1990-05-01

    The acute toxicity of several compounds was investigated while performing a toxicity evaluation of a complex chemical effluent. The tests were conducted for one or more of the following reasons: (1) data were not available for the chemical; (2) data were not available for the species; or (3) data were not available for the juvenile life stage of the species. Forty-eight hour acute toxicity tests were run on juvenile grass shrimp (Palaemonetes pugio) and juvenile killifish (Fundulus heteroclitus) exposed to the following compounds: cadmium, copper, zinc, ammonia, 3,3{prime}-dichlorobenzidine, 2,6-dichloro-4-nitroaniline, methylene chloride (dichloromethane) and 2,4,6-trichlorophenol.

  8. Anodic Corrosion Behavior of NiFe2O4-Based Cermet in Na3AlF6-K3AlF6-AlF3 for Aluminum Electrolysis

    NASA Astrophysics Data System (ADS)

    Tian, Zhongliang; Lai, Yanqing; Yang, Shu; Li, Jie; Hwang, Jiann-Yang; Liu, Yexiang

    2015-03-01

    A (Cu,Ni)/(10NiO-NiFe2O4) cermet was tested as an inert anode for aluminum electrolysis in Na3AlF6-K3AlF6-AlF3 melt at 1173 K (900 °C), and its corrosion behavior was studied. The results show that the low-temperature Na3AlF6-K3AlF6-AlF3 bath is beneficial, improving the service conditions. With the combined effects of the electrolyte composition and the nascent oxygen during electrolysis, the metal phase (Cu,Ni) at the surface of anode will not be leached preferentially, but be transferred into the aluminates including FeAl2O4, NiAl2O4 and CuAl2O4. This is helpful for the anode to improve its corrosion resistance.

  9. Synthesis, structural characterization, electrical properties and antioxidant activity of [p-(NH3)C6H4NH3]3P6O18·6H2O

    NASA Astrophysics Data System (ADS)

    Fezai, Ramzi; Mezni, Ali; Kahlaoui, Messaoud; Rzaigui, Mohamed

    2016-09-01

    Single crystals of a novel organic cyclohexaphosphate, [p-(NH3)C6H4NH3]3P6O18.6H2O, have been prepared in aqueous solution. Its crystal structure can be described by a three-dimensional framework where the P6O186- rings are interconnected by hydrogen bonds to form anionic layers between which organic cations are located. Hydrogen bonding network connecting the different components is given. The thermal stability and spectroscopic properties of this material are given too. Its DC and AC electrical conductivities, modulus analysis and dielectric constants have been investigated. The AC conductivity is found to obey the universal power law. The DC electrical conductivity indicates a semiconductor behavior. The kind of the observed conduction is protonic by translocation. X-rays structural and electrical results are correlated. This compound has also been screened for its antioxidant activity, determined in vitro, using 1,1-diphenyl-2-picrylhydrazyl, reducing power, hydroxyl scavenging ability and ferrous ion chelating (FIC) methods and with ascorbic acid as reference.

  10. Design, synthesis, and evaluation of 4,6-diaminonicotinamide derivatives as novel and potent immunomodulators targeting JAK3.

    PubMed

    Nakajima, Yutaka; Aoyama, Naohiro; Takahashi, Fumie; Sasaki, Hiroshi; Hatanaka, Keiko; Moritomo, Ayako; Inami, Masamichi; Ito, Misato; Nakamura, Koji; Nakamori, Fumihiro; Inoue, Takayuki; Shirakami, Shohei

    2016-10-01

    In organ transplantation, T cell-mediated immune responses play a key role in the rejection of allografts. Janus kinase 3 (JAK3) is specifically expressed in hematopoietic cells and associated with regulation of T cell development via interleukin-2 signaling pathway. Here, we designed novel 4,6-diaminonicotinamide derivatives as immunomodulators targeting JAK3 for prevention of transplant rejection. Our optimization of C4- and C6-substituents and docking calculations to JAK3 protein confirmed that the 4,6-diaminonicotinamide scaffold resulted in potent inhibition of JAK3. We also investigated avoidance of human ether-a-go-go related gene (hERG) inhibitory activity. Selected compound 28 in combination with tacrolimus prevented allograft rejection in a rat heterotopic cardiac transplantation model. PMID:27544589

  11. Energy level properties of 4p{sup 6}4d{sup 3}, 4p{sup 6}4d{sup 2}4f, and 4p{sup 5}4d{sup 4} configurations of the W{sup 35+} ion

    SciTech Connect

    Bogdanovich, P. Kisielius, R.

    2014-11-15

    The ab initio quasirelativistic Hartree–Fock method developed specifically for the calculation of spectroscopic parameters of heavy atoms and highly charged ions was used to derive spectral data for the multicharged tungsten ion W{sup 35+}. The configuration interaction method was applied to include the electron-correlation effects. The relativistic effects were taken into account in the Breit–Pauli approximation for quasirelativistic Hartree–Fock radial orbitals. The energy level spectra, radiative lifetimes τ, and Lande g-factors have been calculated for the 4p{sup 6}4d{sup 3}, 4p{sup 6}4d{sup 2}4f, and 4p{sup 5}4d{sup 4} configurations of the W{sup 35+} ion.

  12. Copper Selenidophosphates Cu4P2Se6, Cu4P3Se4, Cu4P4Se3, and CuP2Se, Featuring Zero-, One-, and Two-Dimensional Anions.

    PubMed

    Kuhn, Alexander; Schoop, Leslie M; Eger, Roland; Moudrakovski, Igor; Schwarzmüller, Stefan; Duppel, Viola; Kremer, Reinhard K; Oeckler, Oliver; Lotsch, Bettina V

    2016-08-15

    Five new compounds in the Cu/P/Se phase diagram have been synthesized, and their crystal structures have been determined. The crystal structures of these compounds comprise four previously unreported zero-, one-, and two-dimensional selenidophosphate anions containing low-valent phosphorus. In addition to two new modifications of Cu4P2Se6 featuring the well-known hexaselenidohypodiphosphate(IV) ion, there are three copper selenidophosphates with low-valent P: Cu4P3Se4 contains two different new anions, (i) a monomeric (zero-dimensional) selenidophosphate anion [P2Se4](4-) and (ii) a one-dimensional selenidophosphate anion [Formula: see text], which is related to the well-known gray-Se-like [Formula: see text] Zintl anion. Cu4P4Se3 contains one-dimensional [Formula: see text] polyanions, whereas CuP2Se contains the 2D selenidophosphate [Formula: see text] polyanion. It consists of charge-neutral CuP2Se layers separated by a van der Waals gap which is very rare for a Zintl-type phase. Hence, besides black P, CuP2Se constitutes a new possible source of 2D oxidized phosphorus containing layers for intercalation or exfoliation experiments. Additionally, the electronic structures and some fundamental physical properties of the new compounds are reported. All compounds are semiconducting with indirect band gaps of the orders of around 1 eV. The phases reported here add to the structural diversity of chalcogenido phosphates. The structural variety of this family of compounds may translate into a variety of tunable physical properties. PMID:27447868

  13. Benzophenanthridines. V. Investigation of the Rodionov-Suvorov scheme. Synthesis of 3,3-diethoxycarbonyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-tetralone

    SciTech Connect

    Kyong, D.H.; Sladkov, V.I.; Suvorov, N.N.

    1988-02-20

    Triethyl 1,3-bis(3,4-dimethoxyphenyl)propane-1,2,2-tricarboxylate was synthesized by the alkylation of the lithium enolate of ethyl homoveratrate with /alpha/-bromo(3,4-dimethoxybenzyl)malonic ester. It was converted by intramolecular acylation, catalyzed by BF/sub 3/ /times/ OEt/sub 2/, into the ACD synthon for the total synthesis of benzo(c)-phenanthridine alkaloids by the Rodionov-Suvorov scheme, i.e., 3,3-diethoxy-carbonyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-tetralone. The structure of the synthesized substances agrees well with the data from elemental analysis and IR, /sup 1/H NMR, and mass spectra.

  14. Luminescence properties of Ba3Si6O9N4:Eu2+ green-emitting phosphors for white LEDs

    NASA Astrophysics Data System (ADS)

    Yu, Lanlan; Hua, Youjie; Chen, Hong; Deng, Degang; Wang, Huanping; Ma, Hongping; Xu, Shiqing

    2014-03-01

    A green-emitting phosphor, Eu2+-activated Ba3Si6O9N4 phosphor, was synthesized by a conventional solid state reaction method. X-ray diffraction patterns showed that the synthesized phosphor sintered at 1300 °C for 6 h was a Ba3Si6O9N4 pure phase. It could be efficiently excited by UV-blue light (280-500 nm) and showed a single intense broad emission band (470-625 nm). Suitable excitation range makes it match well with the emission of near-UV or blue LEDs. Concentration quenching of the doped-Eu2+ ions occurred at x=0.15, and the critical distance is calculated to be about 1.807 nm by theory of energy transfer. The result indicates that Ba3Si6O9N4:Eu2+ is a promising green-emitting phosphor for white LEDs.

  15. Ethyl 5-[6-(furan-2-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia­diazol-3-yl]-2,6-di­methylnicotinate

    PubMed Central

    Lu, Dongliang; Zhang, Min; Song, Liping; Tan, Qiwen; Shao, Min

    2008-01-01

    In the title compound, C17H15N5O3S, the plane of the triazolo–thia­diazole system forms dihedral angles of 15.68 and 4.46° with the planes of the pyridine and furan rings, respectively. In the mol­ecule, there is an intra­molecular C—H⋯N inter­action. The crystal structure also contains other inter­molecular inter­actions, such as C—H⋯O hydrogen bonds, π–π stacking (centroid–centroid distances = 3.746 and 3.444 Å), non-bonded S⋯N [3.026 (2) Å] and C—H⋯π inter­actions. PMID:21200958

  16. 5,6-Dimethyl-4-(thio-phen-2-yl)-1H-pyrazolo-[3,4-b]pyridin-3-amine.

    PubMed

    Abdel-Aziz, Hatem A; Al-Rashood, Khalid A; Ghabbour, Hazem A; Chantrapromma, Suchada; Fun, Hoong-Kun

    2012-03-01

    In the title mol-ecule, C(12)H(12)N(4)S, the thio-phene ring is disordered over two orientations with a refined site-occupancy ratio of 0.777 (4):0.223 (4). The pyrazolo-pyridine ring system is essentially planar with an r.m.s. deviation of 0.0069 (3) Å and makes dihedral angles of 82.8 (2) and 72.6 (5)°, respectively, with the major and minor components of the thio-phene ring. In the crystal, mol-ecules are linked into a chain along the a axis by a pair of N-H⋯N(pyrazole) hydrogen bonds and a pair of N-H⋯N(pyridine) hydrogen bonds, both having a centrosymmetric R(2) (2)(8) graph-set motif. A C-H⋯π inter-action is also present. PMID:22412524

  17. The Henry reaction of (1R)-(1,4:3,6-dianhydro-D-mannitol-2-yl)-1,4:3,6-dianhydro-D-fructose 5,5'-dinitrate. Different reactive features of nitromethane to nitroethane.

    PubMed

    Liu, Feng-Wu; Wang, Zhen-Ji; Song, Xiao-Ping; Zhang, Sai-Yang; Liu, Hong-Min

    2009-12-14

    Henry reactions of a novel higher sugar derivative, (1R)-(1,4:3,6-dianhydro-D-mannitol-2-yl)-1,4:3,6-dianhydro-D-fructose 5,5'-dinitrate (Alternate nomenclature: (1R)-(isomannid-2-yl)-1,4:3,6-dianhydro-D-fructose 5,5'-dinitrate), with nitromethane and nitroethane were studied. The kinetic and thermodynamic reactions with nitromethane under different conditions were carried out to afford (2S)- and (2R)-beta-nitroalcohols, respectively. But when using nitroethane the reaction gave a (2S)-beta-nitroalcohol with an inverted configuration at vicinal carbon C-1. Two stereogenic centers were generated, and one was altered in the reaction. PMID:19880098

  18. Comparison of charge modulations in La1.875Ba0.125CuO4 and YBa2Cu3O6.6

    NASA Astrophysics Data System (ADS)

    Thampy, V.; Blanco-Canosa, S.; García-Fernández, M.; Dean, M. P. M.; Gu, G. D.; Först, M.; Loew, T.; Keimer, B.; Le Tacon, M.; Wilkins, S. B.; Hill, J. P.

    2013-07-01

    A charge modulation has recently been reported in (Y,Nd)Ba2Cu3O6+x [G. Ghiringhelli , ScienceSCIEAS0036-807510.1126/science.1223532 337, 821 (2012)]. Here we report Cu L3 edge soft x-ray scattering studies comparing the lattice modulation associated with the charge modulation in YBa2Cu3O6.6 with that associated with the well-known charge and spin stripe order in La1.875Ba0.125CuO4. We find that the correlation length in the CuO2 plane is isotropic in both cases, and is 259±9 Å for La1.875Ba0.125CuO4 and 55±15 Å for YBa2Cu3O6.6. Assuming weak interplanar correlations of the charge ordering in both compounds, we conclude that the order parameters of the lattice modulations in La1.875Ba0.125CuO4 and YBa2Cu3O6.6 are of the same order of magnitude.

  19. 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…

  20. 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... AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.7280 1,3-Propanediamine,...

  1. Structure, phase transitions, and isotope effects in [(CH3)4N]2PuCl6

    SciTech Connect

    Wilson, Richard E.

    2015-11-02

    The single crystal X-ray diffraction structure of [(CH3)4N]2PuCl6 is presented for the first time, resolving long standing confusion and speculation regarding the structure of this compound in the literature. A temperature dependent study of this compound shows that the structure of [(CH3)4N]2PuCl6 undergoes no fewer than two phase transitions between 100 and 360 K. The phase of [(CH3)4N]2PuCl6 at room temperature is Fd-3c a = 26.012(3) Å. At 360 K, the structure is in space group Fm-3m with a = 13.088(1) Å. The plutonium octahedra and tetramethylammonium cations undergo a rotative displacement and the degree of rotation varies with temperature, giving rise to the phase transition from Fm-3m to Fd-3c as the crystal is cooled. Synthesis and structural studies of the deuterated salt [(CD3)4N]2PuCl6 suggest that there is an isotopic effect associated with this phase transition as revealed by a changing transition temperature in the deuterated versus protonated compound indicating that the donor-acceptor interactions between the tetramethylammonium cations and the hexachloroplutonate anions are driving the phase transformation.

  2. Structure, Phase Transitions, and Isotope Effects in [(CH3)4N]2PuCl6.

    PubMed

    Wilson, Richard E

    2015-11-01

    The single-crystal X-ray diffraction structure of [(CH3)4N]2PuCl6 is presented for the first time, resolving long-standing confusion and speculation regarding the structure of this compound in the literature. A temperature-dependent study of this compound shows that the structure of [(CH3)4N]2PuCl6 undergoes no fewer than two phase transitions between 100 and 360 K. The phase of [(CH3)4N]2PuCl6 at room temperature is Fd3̅c a = 26.012(3) Å. At 360 K, the structure is in space group Fm3̅m, with a = 13.088(1) Å. The plutonium octahedra and tetramethylammonium cations undergo a rotative displacement, and the degree of rotation varies with temperature, giving rise to the phase transition from Fm3̅m to Fd3̅c as the crystal is cooled. Synthesis and structural studies of the deuterated salt [(CD3)4N]2PuCl6 suggest that there is an isotopic effect associated with this phase transition, as revealed by a changing transition temperature in the deuterated versus protonated compound, indicating that the donor-acceptor interactions between the tetramethylammonium cations and the hexachloroplutonate anions are driving the phase transformation. PMID:26225472

  3. 3-(4-Meth­oxy­benzo­yl)-6-nitro­coumarin

    PubMed Central

    Vazquez-Rodriguez, Saleta; Uriarte, Eugenio; Santana, Lourdes

    2013-01-01

    In the title coumarin derivative (also known as 2H-chromen-2-one or 2H-1-benzopyran-2-one), C17H11NO6, the coumarin ring system is nearly planar, with a dihedral angle of 3.35 (9)° between the pyrone and the benzene rings. The dihedral angle between the planes formed by the coumarin ring system and the benzene substituent is 54.60 (7)°, clearly showing the non-coplanarity of the whole aromatic system. The crystal studied was a non-merohedral twin; the minor component refined to approximately 0.44. PMID:23476538

  4. Aloe vera juice: IC₅₀ and dual mechanistic inhibition of CYP3A4 and CYP2D6.

    PubMed

    Djuv, Ane; Nilsen, Odd Georg

    2012-03-01

    The aim of this study was to evaluate the inhibitory potency (IC₅₀ values) of ethanol extracts of two commercially available aloe vera juice (AVJ) products, on CYP3A4 and CYP2D6 activities in vitro and to determine if such inhibitions could be mechanism-based. Recombinant human CYP3A4 and CYP2D6 enzymes were used and the activities were expressed by the metabolism of testosterone and dextromethorphan with ketoconazole and quinidine as positive inhibitor controls, respectively. The formed metabolites were quantified by validated HPLC techniques. Time- and NADPH- dependent inhibition assays were performed to evaluate a possible mechanism-based inhibition. One of the AVJ extracts showed about twice the inhibitory potency towards both CYP enzymes over the other with IC₅₀ values of 8.35 ± 0.72 and 12.5 ± 2.1 mg/mL for CYP3A4 and CYP2D6, respectively. The AVJ was found to exert both CYP mediated and non-CYP mediated inhibition of both CYP3A4 and CYP2D6. This dual mechanistic inhibition, however, seems to be governed by different mechanisms for CYP3A4 and CYP2D6. Estimated IC₅₀ inhibition values indicate no major interference of AVJ with drug metabolism in man, but the dual mechanistic inhibition of both enzymes might be of clinical significance. PMID:21842479

  5. Raman spectroscopic study of the mineral arsenogorceixite BaAl3AsO3(OH)(AsO4,PO4)(OH,F)6

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; Xi, Yunfei; Pogson, Ross E.

    2012-06-01

    Arsenogorceixite BaAl3AsO3(OH)(AsO4,PO4)(OH,F)6 belongs to the crandallite mineral subgroup of the alunite supergroup. Arsenogorceixite forms a continuous series of solid solutions with related minerals including gorceixite, goyazite, arsenogoyazite, plumbogummite and philipsbornite. Two minerals from (a) Germany and (b) from Ashburton Downs, Australia were analysed by Raman spectroscopy. The spectra show some commonality but the intensities of the peaks vary. Sharp intense Raman bands for the German sample, are observed at 972 and 814 cm-1 attributed to the ν1 PO43- and AsO43- symmetric stretching modes. Raman bands at 1014, 1057, 1148 and 1160 cm-1 are attributed to the ν1 PO2 symmetric stretching mode and ν3 PO43- antisymmetric stretching vibrations. Raman bands at 764 and 776 cm-1 and 758 and 756 cm-1 are assigned to the ν3 AsO43- antisymmetric stretching vibrations. For the Australian mineral, the ν1 PO43- band is found at 973 cm-1. The intensity of the arsenate bands observed at 814, 838 and 870 cm-1 is greatly enhanced. Two low intensity Raman bands at 1307 and 1332 cm-1 are assigned to hydroxyl deformation modes. The intense Raman band at 441 cm-1 with a shoulder at 462 cm-1 is assigned to the ν2 PO43- bending mode. Raman bands at 318 and 340 cm-1 are attributed to the (AsO4)3-ν2 bending. The broad band centred at 3301 cm-1 is assigned to water stretching vibrations and the sharper peak at 3473 cm-1 is assigned to the OH stretching vibrations. The observation of strong water stretching vibrations brings into question the actual formula of arsenogorceixite. It is proposed the formula is better written as BaAl3AsO3(OH)(AsO4,PO4)(OH,F)6·xH2O. The observation of both phosphate and arsenate bands provides a clear example of solid solution formation.

  6. Gold(I)-catalyzed cycloisomerization of alkynyl hydroxyallyl tosylamides to 4-oxa-6-azatricyclo[3.3.0.0(2,8)]octanes.

    PubMed

    Park, Yujung; Kim, Sun Young; Park, Ji Hoon; Cho, Jieun; Kang, Youn Kyung; Chung, Young Keun

    2011-05-14

    Reaction of alkyne allyl alcohols tethered with N-(p-tolylsulfonamide) in the presence of a cationic gold(I) catalyst gave new cycloisomerization products, 4-oxa-6-azatricyclo[3.3.0.0(2,8)]octanes. PMID:21448474

  7. 40 CFR 721.1705 - Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... diazotized 2,5-diethoxybenzenamine. (a) Chemical substance and significant new uses subject to reporting. (1... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid, diazotized, (3-aminophenyl)phosphonic acid...

  8. 40 CFR 721.1705 - Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... diazotized 2,5-diethoxybenzenamine. (a) Chemical substance and significant new uses subject to reporting. (1... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid, diazotized, (3-aminophenyl)phosphonic acid...

  9. Molecular and crystal structures of some novel derivatives of 3-aryl-7-arylidene-3,3a,4,5,6,7-hexahydroindazoles

    SciTech Connect

    Abakumov, V. V.; Shishkina, S. V.; Zubatyuk, R. I.; Gella, I. M.; Pivnenko, N. S.; Kutulya, L. A. Shishkin, O. V.

    2007-03-15

    The stereochemical aspects of the interaction of 2,6-bis(arylidene)-cyclohexanone and 2,6-bis(arylidene)-3-methylcyclohexanone with arylhydrazine (aryl is phenyl or 4-nitrophenyl) and methylhydrazine are investigated using X-ray diffraction analysis. The molecular structure of the 3-aryl-7-arylidene-3,3a,4,5,6,7-hexahydroindazoles synthesized is determined by X-ray diffraction analysis for the first time. It is established that the stereochemistry of the products of the interaction between the cyclohexanone derivatives and arylhydrazines depends on the electronic nature of the substituent in the aryl group. Two regioisomeric products with different positions of the methyl group in the cyclohexane ring with respect to the arylidene fragment are synthesized by the reaction of 2,6-bis(4-methoxybenzylidene)-3-methylcyclohexanone with methylhydrazine. The influence of the substituents at the nitrogen atom of the pyrazoline ring on the intramolecular electronic interactions and the geometry of the heterocycle in the compounds under investigation is discussed.

  10. Low Temperature Hysteretic Behavior of the Interpenetrating 3-D Network Structured [Ru2(O2CMe)4]3[Fe(CN)6] Magnet

    SciTech Connect

    Haque, F.; Del barco, Enrique; Fishman, Randy Scott; Miller, Joel S.

    2013-01-01

    The low temperature hysteretic behavior between 40 mK and 4.8 K was obtained for [Ru2(O2CMe)4]3[Fe(CN)6]. The unusual constricted hysteretic behavior reported for isomorphous [Ru2(O2CMe)4]3[Cr(CN)6] was not observed. Instead, the [Ru2(O2CMe)4]3-[Fe(CN)6] exhibits a single hysteresis loop and a temperature dependence of the coercivity atypical for a ferrimagnetic ordering transition. The coercive field, constant below ~0.3 K (1.06 kOe), shows a rapid initial decrease below 1 K, to continue decreasing at a slower rate up to at least 4.8 K. In contrast to [Ru2(O2CMe)4]3[Cr(CN)6] which has antiferromagnetic coupling of the ferrimagnetic lattices, due to the reduced spin on the [FeIII(CN)6]3-, [Ru2(O2CMe)4]3[Fe(CN)6] ferromagnetic coupling of the ferrimagnetic lattices dominates for [Ru2(O2CMe)4]3[Fe(CN)6].

  11. 4-Imino-2,7-dimethyl-5,6,7,8-tetra-hydro-4H-1-benzothieno[2,3-d]pyrimidin-3-amine.

    PubMed

    Kalashetti, Mallikarjun B; Fathima, Nikhath; Khan, Ashraf Y; Begum, Noor Shahina; Khazi, I M

    2012-08-01

    In the title compound, C(12)H(16)N(4)S, the fused benzothio-phene and the pyrimidine rings are coplanar [dihedral angle = 1.61 (6)°]. Three C atoms of the cyclohexene ring (at positions 3, 6 and 7) are disordered over two sites with an occupancy ratio of 0.702 (8):0.298 (8). The cyclo-hexene ring in both the major and minor components adopts a half-chair conformation. The crystal structure is stabilized by N-H⋯N and C-H⋯N inter-actions, resulting in the formation of inversion dimers with R(2) (2)(10) and R(2) (2)(12) graph-set motifs. PMID:22904911

  12. Cdc6 degradation requires phosphodegron created by GSK-3 and Cdk1 for SCFCdc4 recognition in Saccharomyces cerevisiae

    PubMed Central

    Al-Zain, Amr; Schroeder, Lea; Sheglov, Alina; Ikui, Amy E.

    2015-01-01

    To ensure genome integrity, DNA replication takes place only once per cell cycle and is tightly controlled by cyclin-dependent kinase (Cdk1). Cdc6p is part of the prereplicative complex, which is essential for DNA replication. Cdc6 is phosphorylated by cyclin-Cdk1 to promote its degradation after origin firing to prevent DNA rereplication. We previously showed that a yeast GSK-3 homologue, Mck1 kinase, promotes Cdc6 degradation in a SCFCdc4-dependent manner, therefore preventing rereplication. Here we present evidence that Mck1 directly phosphorylates a GSK-3 consensus site in the C-terminus of Cdc6. The Mck1-dependent Cdc6 phosphorylation required priming by cyclin/Cdk1 at an adjacent CDK consensus site. The sequential phosphorylation by Mck1 and Clb2/Cdk1 generated a Cdc4 E3 ubiquitin ligase–binding motif to promote Cdc6 degradation during mitosis. We further revealed that Cdc6 degradation triggered by Mck1 kinase was enhanced upon DNA damage caused by the alkylating agent methyl methanesulfonate and that the resulting degradation was mediated through Cdc4. Thus, Mck1 kinase ensures proper DNA replication, prevents DNA damage, and maintains genome integrity by inhibiting Cdc6. PMID:25995377

  13. Prevalence of CYP2D6*2, CYP2D6*4, CYP2D6*10, and CYP3A5*3 in Thai breast cancer patients undergoing tamoxifen treatment

    PubMed Central

    Charoenchokthavee, Wanaporn; Panomvana, Duangchit; Sriuranpong, Virote; Areepium, Nutthada

    2016-01-01

    Background Tamoxifen (TAM) is used in breast cancer treatment, but interindividual variabilities in TAM-metabolizing enzymes exist and have been linked to single nucleotide polymorphisms in the respective encoding genes. The different alleles and genotypes of these genes have been presented for Caucasians and Asians. This study aimed to explore the prevalence of the incomplete functional alleles and genotypes of the CYP2D6 and CYP3A5 genes in Thai breast cancer patients undergoing TAM treatment. Patients and methods In total, 134 Thai breast cancer patients were randomly invited to join the Thai Tamoxifen Project. Their blood samples were collected and extracted for individual DNA. The alleles and genotypes were determined by real-time polymerase chain reaction with TaqMan® Drug Metabolism Genotyping Assays. Results The patients were aged from 27.0 years to 82.0 years with a body mass index range from 15.4 to 40.0, with the majority (103/134) in the early stage (stages 0–II) of breast cancer. The median duration of TAM administration was 17.2 months (interquartile range 16.1 months). Most (53%) of the patients were premenopausal with an estrogen receptor (ER) and progesterone receptor (PR) status of ER+/PR+ (71.7%), ER+/PR− (26.9%), ER−/PR+ (0.7%), and ER−/PR− (0.7%). The allele frequencies of CYP2D6*1, CYP2D6*2, CYP2D6*4, CYP2D6*10, CYP3A5*1, and CYP3A5*3 were 72.9%, 3.2%, 1.1%, 22.8%, 37.3%, and 62.7%, respectively, while the genotype frequencies of CYP2D6*1/*1, CYP2D6*1/*2, CYP2D6*2/*2, CYP2D6*4/*4, CYP2D6*1/*10, CYP2D6*2/*10, CYP2D6*4/*10, CYP2D6*10/*10, CYP3A5*1/*1, CYP3A5*1/*3, and CYP3A5*3/*3 were 9.7%, 2.2%, 3.7%, 1.5%, 15.7%, 9.7%, 3.7%, 53.7%, 13.4%, 47.8%, and 38.8%, respectively. Conclusion The majority (97.8%) of Thai breast cancer patients undergoing TAM treatment carry at least one incomplete functional allele, including 20.9% of the patients who carry only incomplete functional alleles for both the CYP2D6 and CYP3A5 genes. This research

  14. Hydrogen-bond-directed assemblies of [La(18-crown-6)(H2O)4](BiCl63H2O and [Nd(18-crown-6)(H2O)4](BiCl63.5H2O 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](BiCl63H2O (1) and [Nd(18-crown-6)(H2O)4](BiCl63.5H2O (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.

  15. 1α,25 dihydroxi-vitamin D{sub 3} modulates CDK4 and CDK6 expression and localization

    SciTech Connect

    Irazoqui, Ana P.; Heim, Nadia B.; Boland, Ricardo L.; Buitrago, Claudia G.

    2015-03-27

    We recently reported that the vitamin D receptor (VDR) and p38 MAPK participate in pro-differentiation events triggered by 1α,25(OH){sub 2}-vitamin D{sub 3} [1,25D] in skeletal muscle cells. Specifically, our studies demonstrated that 1,25D promotes G0/G1 arrest of cells inducing cyclin D3 and cyclin dependent kinases inhibitors (CKIs) p21{sup Waf1/Cip1} and p27{sup Kip1} expression in a VDR and p38 MAPK dependent manner. In this work we present data indicating that cyclin-dependent kinases (CDKs) 4 and 6 also play a role in the mechanism by which 1,25D stimulates myogenesis. To investigate VDR involvement in hormone regulation of CDKs 4 and 6, we significantly reduced its expression by the use of a shRNA against mouse VDR, generating the skeletal muscle cell line C2C12-VDR. Investigation of changes in cellular cycle regulating proteins by immunoblotting showed that the VDR is involved in the 1,25D –induced CDKs 4 and 6 protein levels at 6 h of hormone treatment. CDK4 levels remains high during S phase peak and G0/G1 arrest while CDK6 expression decreases at 12 h and increases again al 24 h. The up-regulation of CDKs 4 and 6 by 1,25D (6 h) was abolished in C2C12 cells pre-treated with the ERK1/2 inhibitor, UO126. Moreover, CDKs 4 and 6 expression induced by the hormone nor was detected when α and β isoforms of p38 MAPK were inhibited by compound SB203580. Confocal images show that there is not co-localization between VDR and CDKs at 6 h of hormone treatment, however CDK4 and VDR co-localizates in nucleus after 12 h of 1,25D exposure. Of relevance, at this time 1,25D promotes CDK6 localization in a peri-nuclear ring. Our data demonstrate that the VDR, ERK1/2 and p38 MAPK are involved in the control of CDKs 4 and 6 by 1,25D in skeletal muscle cells sustaining the operation of a VDR and MAPKs –dependent mechanism in hormone modulation of myogenesis. - Highlights: • 1,25D modulates CDKs 4 and 6 expression in skeletal muscle cells. • CDK4 co

  16. Electron collisions with Fe-peak elements: Forbidden transitions between the low lying valence states 3d{sup 6}, 3d{sup 5}4s, and 3d{sup 5}4p of Fe III

    SciTech Connect

    McLaughlin, B.M. . E-mail: b.mclaughlin@qub.ac.uk; Scott, M.P.; Sunderland, A.G.; Noble, C.J.; Burke, V.M.; Ramsbottom, C.A.; Reid, R.H.G.; Hibbert, A.; Bell, K.L.; Burke, P.G.

    2007-01-15

    Effective collision strengths are presented for the Fe-peak element Fe III at electron temperatures (T {sub e} in degrees Kelvin) in the range 2 x 10{sup 3} to 1 x 10{sup 6}. Forbidden transitions results are given between the 3d{sup 6}, 3d{sup 5}4s, and the 3d{sup 5}4p manifolds applicable to the modeling of laboratory and astrophysical plasmas.

  17. Formation of inositol 1,3,4,6-tetrakisphosphate during angiotensin II action in bovine adrenal glomerulosa cells

    SciTech Connect

    Balla, T.; Guillemette, G.; Baukal, A.J.; Catt, K.J.

    1987-10-14

    Angiotensin II stimulates the formation of several inositol polyphosphates in cultured bovine adrenal glomerulosa cells prelabelled with (/sup 3/H) inositol. Analysis by high performance anion exchange chromatography of the inositol-phosphate compounds revealed the existence of two additional inositol tetrakisphosphate (InsP4) isomers in proximity to Ins-1,3,4,5-P4, the known phosphorylation product of Ins-1,4,5-trisphosphate and precursor of Ins-1,3,4-trisphosphate. Both of these new compounds showed a slow increase after stimulation with angiotensin II. The structure of one of these new InsP4 isomers, which is a phosphorylation product of Ins-1,3,4-P3, was deduced by its resistance to periodate oxidation to be Ins-1,3,4,6-P4. The existence of multiple cycles of phosphorylation-dephosphorylation reactions for the processing of Ins-1,4,5-P4 may represent a new aspect of the inositol-lipid related signalling mechanism in agonist-activated target cells.

  18. Mechanism-based inhibition of CYP3A4 and CYP2D6 by Indonesian medicinal plants.

    PubMed

    Subehan; Usia, Tepy; Iwata, Hiroshi; Kadota, Shigetoshi; Tezuka, Yasuhiro

    2006-05-24

    Thirty samples of Indonesian medicinal plants were tested for their mechanism-based inhibition on cytochrome P450 3A4 (CYP3A4) and CYP2D6 via erythromycin N-demethylation and dextromethorphan O-demethylation activities in human liver microsomes. From screening with 0 and 20min preincubation at 0.5mg/ml of methanol extracts, five plants (Cinnamomum burmani bark, Foeniculum vulgare seed, Strychnos ligustrina wood, Tinospora crispa stem, and Zingiber cassumunar rhizome) showed more than 30% increase of CYP3A4 inhibition, while three (Alpinia galanga rhizome, Melaleuca leucadendron leaf, and Piper nigrum fruit) showed more than 30% increase of CYP2D6 inhibition. In these eight plants, Foeniculum vulgare seed, Cinnamomum burmani bark, and Strychnos ligustrina wood showed time-dependent inhibition on CYP3A4 and Piper nigrum fruit and Melaleuca leucadendron leaf on CYP2D6. Among these, four plants other than Melaleuca leucadendron revealed NADPH-dependent inhibition. Thus, Foeniculum vulgare, Cinnamomum burmani, and Strychnos ligustrina should contain mechanism-based inhibitors on CYP3A4 and Piper nigrum contain that on CYP2D6. PMID:16414224

  19. The ν6 fundamental frequency of the à state of formaldehyde and Coriolis perturbations in the 3ν4 level.

    PubMed

    Park, G Barratt; Krüger, Bastian C; Meyer, Sven; Schwarzer, Dirk; Schäfer, Tim

    2016-05-21

    Formaldehyde is the smallest stable organic molecule containing the carbonyl functional group and is commonly considered to be a prototype for the study of high-resolution spectroscopy of polyatomic molecules. The a-axis Coriolis interaction between the near-degenerate ν4 and ν6 (out-of-plane and in-plane wagging modes, respectively) of the ground electronic state has received extensive attention and is thoroughly understood. In the first excited singlet Ã (1)A2 electronic state, the analogous Coriolis interaction does not occur, because the à state suffers from a pseudo-Jahn-Teller distortion, which causes a double-well potential energy structure in the q4 (') out-of-plane coordinate, and which dramatically reduces the effective ν4 (') frequency. The ν4 (') frequency is reduced by such a great extent in the à state that it is the 3ν4 (') overtone which is near degenerate with ν6 ('). In the current work, we report the precise ν6 (') fundamental frequency in the à state, and we determine the strength of the a-axis Coriolis interaction between 3ν4 (') and ν6 ('). We also provide a rotational analysis of the ν4 (')+ν6 (') combination band, which interacts with 3ν4 (') via an additional c-axis Coriolis perturbation, and which allows us to provide a complete deperturbed fit to the 3ν4 (') rotational structure. Knowledge of the Coriolis interaction strengths among the lowest-lying levels in the à state will aid the interpretation of the spectroscopy and dynamics of many higher-lying band structures, which are perturbed by analogous interactions. PMID:27208950

  20. Lasing in a Tm:Ho:Yb3Al5O12 crystal pumped into the 3H63F4 transition

    NASA Astrophysics Data System (ADS)

    Zavartsev, Yu D.; Zagumennyi, A. I.; Kalachev, Yu L.; Kutovoi, S. A.; Mikhailov, V. A.; Shcherbakov, I. A.

    2016-03-01

    A growth technology has been developed, and a Tm:Ho:Yb3Al5O12 laser crystal of high optical quality has been grown by Czochralski method. Its spectral and luminescent characteristics are studied. Lasing at a wavelength of 2100 nm is obtained under pumping into the absorption line on the 3H63F4 transition of the Tm3+ ion at a wavelength of 1678 nm. The slope and total (optical) efficiencies of the laser at an output power of up to 320 mW reach 41% and 30%, respectively.

  1. New enolate-carbodiimide rearrangement in the concise synthesis of 6-amino-2,3-dihydro-4-pyridinones from homoallylamines.

    PubMed

    Kuznetsov, N Yu; Tikhov, R M; Godovikov, I A; Khrustalev, V N; Bubnov, Yu N

    2016-05-01

    Three-step synthesis of 6-amino-2,3-dihydro-4-pyridinones from homoallylamines involving NBS-mediated cyclization of N-(3-butenyl)ureas to 6-(bromomethyl)-2-iminourethanes, dehydrohalogenation and a novel rearrangement as a key step has been developed. The scope and limitations of the method, as well as the mechanism of the rearrangement, supported by kinetic studies and the isolation of N-(1-adamantyl)carbodiimide, are discussed. The final products, imino-analogues of well known piperidine-2,4-diones, are promising building blocks in the synthesis of bio-/pharmacological compounds. PMID:27080757

  2. Enhancing hyaluronan pseudoplasticity via 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride-mediated conjugation with short alkyl moieties.

    PubMed

    Petta, Dalila; Eglin, David; Grijpma, Dirk W; D'Este, Matteo

    2016-10-20

    Hyaluronan (HA) is widely used in the clinical practice and in biomedical research. Through chemical modification, HA shear-thinning properties, essential for injectability and additive manufacturing, can be optimized. In this study, we employed 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride (DMTMM) for grafting propylamine and butylamine to HA. A parametric study was performed to identify the optimal reaction conditions. Results showed that DMTMM amidation gives reproducible and accurate control over a range of degrees of substitution (DS) from 1% to 50% and proved reliable to tune viscoelasticity. At DS=3.0% for HA-propylamine and 3.7% for HA-butylamine a maximum for storage modulus and pseudoplasticity was found, whereas above or below this DS, rheological features go back to baseline values of pristine HA. Due to their singular rheological profiles, these derivatives are valuable biomaterials candidates for preparing bioinks and hydrogels for drug delivery and regenerative medicine. PMID:27474602

  3. 3,4-DEHYDRODEBRISOQUINE, A NOVEL DEBRISOQUINE METABOLITE FORMED FROM 4-HYDROXYDEBRISOQUINE THAT IMPACTS THE CYP2D6 METABOLIC RATIO

    PubMed Central

    Zhen, Yueying; Slanař, Ondřej; Krausz, Kristopher W.; Chen, Chi; Slavík, Josef; McPhail, Kerry L.; Zabriskie, T. Mark; Perlík, František; Gonzalez, Frank J.; Idle, Jeffrey R.

    2006-01-01

    Considerable unexplained inter-subject variability in the debrisoquine metabolic ratio (urinary debrisoquine/4-hydroxydebrisoquine) exists within individual CYP2D6 genotypes. We speculated that debrisoquine was converted to as yet undisclosed metabolites. Thirteen healthy young volunteers, nine CYP2D6*1 homozygotes (EMs) and four CYP2D6*4 homozygotes (PMs) took 12.8 mg debrisoquine hemisulfate by mouth and collected 0–8 and 8–24 h urines, which were analyzed by GCMS before and after treatment with β-glucuronidase. Authentic 3,4-dehydrodebrisoquine was synthesized and characterized by GCMS, LC-MS/MS and 1H NMR. 3,4-Dehydrodebrisoquine is a novel metabolite of debrisoquine excreted variably in 0–24 h urine, both in EMs (3.1–27.6% dose) and PMs (0–2.1% dose). This metabolite is produced from 4-hydroxydebrisoquine in vitro by human and rat liver microsomes. A single CYP2D6*1 homozygote was administered 10.2 mg 4-hydroxydebrisoquine orally and also excreted 3,4-dehydrodebrisoquine. EMs excreted 6-hydroxydebrisoquine (0–4.8%), 8-hydroxydebrisoquine (0–1.3%) but these phenolic metabolites were not detected in PM urine. Debrisoquine and 4-hydroxydebrisoquine glucuronides were excreted in a highly genotype-dependent manner. A non-cytochrome P450 microsomal activity participates in the further metabolism of 4-hydroxydebrisoquine, which we speculate may also lead to the formation of 1- and 3-hydroxydebrisoquine and their ring-opened products. In conclusion, this study suggests that the traditional metabolic ratio is not a true measure of the debrisoquine 4-hydroxylation capacity of an individual and thus may, in part, explain the wide intragenotype variation in metabolic ratio. PMID:16782768

  4. Modulation of CYP2D6 and CYP3A4 metabolic activities by Ferula asafetida resin

    PubMed Central

    Al-Jenoobi, Fahad I.; Al-Thukair, Areej A.; Alam, Mohd Aftab; Abbas, Fawkeya A.; Al-Mohizea, Abdullah M.; Alkharfy, Khalid M.; Al-Suwayeh, Saleh A.

    2014-01-01

    Present study investigated the potential effects of Ferula asafetida resin on metabolic activities of human drug metabolizing enzymes: CYP2D6 and CYP3A4. Dextromethorphan (DEX) was used as a marker to assess metabolic activities of these enzymes, based on its CYP2D6 and CYP3A4 mediated metabolism to dextrorphan (DOR) and 3-methoxymorphinan (3-MM), respectively. In vitro study was conducted by incubating DEX with human liver microsomes and NADPH in the presence or absence of Asafetida alcoholic extract. For clinical study, healthy human volunteers received a single dose of DEX alone (phase-I) and repeated the same dose after a washout period and four-day Asafetida treatment (phase-II). Asafetida showed a concentration dependent inhibition on DOR formation (in vitro) and a 33% increase in DEX/DOR urinary metabolic ratio in clinical study. For CYP3A4, formation of 3-MM in microsomes was increased at low Asafetida concentrations (10, 25 and 50 μg/ml) but slightly inhibited at the concentration of 100 μg/ml. On the other hand, in vivo observations revealed that Asafetida significantly increased DEX/3-MM urinary metabolic ratio. The findings of this study suggest that Asafetida may have a significant effect on CYP3A4 metabolic activity. Therefore, using Ferula asafetida with CYP3A4 drug substrates should be cautioned especially those with narrow therapeutic index such as cyclosporine, tacrolimus and carbamazepine. PMID:25561870

  5. Investigation of 3-fragment photodissociation of O{sub 3} at 193.4 and 157.6 nm by coincident measurements

    SciTech Connect

    Ryazanov, Mikhail; Harrison, Aaron W.; Wang, Gregory; Crider, Paul E.; Neumark, Daniel M.

    2014-06-21

    Photodissociation of the ozone molecule at 193.4 nm (6.41 eV) and 157.6 nm (7.87 eV) is studied by fast-beam translational spectroscopy. Coincident detection of the dissociation products allows direct observation of the 3-fragment channel and determination of its kinematic parameters. The results indicate that at each wavelength, 3-fragment dissociation proceeds through synchronous concerted bond breaking, but the energy partitioning among the fragments is different. The branching fraction of the 3-fragment channel increases from 5.2(6)% at 193.4 nm to 26(4)% at 157.6 nm, in agreement with previous studies. It is shown that vibrational excitation of the symmetric stretch mode in O{sub 3} molecules created by photodetachment of O{sub 3}{sup −} anion enhances the absorption efficiency, especially at 193.4 nm, but does not have a strong effect on the 3-fragment dissociation.

  6. 40 CFR 721.8940 - Chromate(3-), bis[3-[[6-amino-1,4-dihydro-2-[[[4-[(2-hydroxy-1-naphthalenyl)azo] phenyl]sulfonyl...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...] amino]-4-(oxo-.kappa.O)-5- pyrimidinyl]azo-.kappaN1] -4-hydroxy-.kappa.O)-5-nitrobenzenesulfonato(3... Specific Chemical Substances § 721.8940 Chromate(3-), bis phenyl]sulfonyl] amino]-4-(oxo-.kappa.O)-5...-), bis phenyl] sulfonyl]amino]-4-(oxo-.kappa.O)-5-pyrimidinyl]azo-.kappaN1]...

  7. 40 CFR 721.8940 - Chromate(3-), bis[3-[[6-amino-1,4-dihydro-2-[[[4-[(2-hydroxy-1-naphthalenyl)azo] phenyl]sulfonyl...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...] amino]-4-(oxo-.kappa.O)-5- pyrimidinyl]azo-.kappaN1] -4-hydroxy-.kappa.O)-5-nitrobenzenesulfonato(3... Specific Chemical Substances § 721.8940 Chromate(3-), bis phenyl]sulfonyl] amino]-4-(oxo-.kappa.O)-5...-), bis phenyl] sulfonyl]amino]-4-(oxo-.kappa.O)-5-pyrimidinyl]azo-.kappaN1]...

  8. Structures of Exocyclic R,R- and S,S-N6,N6-(2,3-Dihydroxybutan-1,4-diyl)-2′-Deoxyadenosine Adducts Induced by 1,2,3,4-Diepoxybutane

    PubMed Central

    2015-01-01

    1,3-Butadiene (BD) is an industrial and environmental chemical present in urban air and cigarette smoke, and is classified as a human carcinogen. It is oxidized by cytochrome P450 to form 1,2,3,4-diepoxybutane (DEB); DEB bis-alkylates the N6 position of adenine in DNA. Two enantiomers of bis-N6-dA adducts of DEB have been identified: R,R-N6,N6-(2,3-dihydroxybutan-1,4-diyl)-2′-deoxyadenosine (R,R-DHB-dA), and S,S-N6,N6-(2,3-dihydroxybutan-1,4-diyl)-2′-deoxyadenosine (S,S-DHB-dA) [SeneviratneU., AntsypovichS., DorrD. Q., DissanayakeT., KotapatiS., and TretyakovaN. (2010) Chem. Res. Toxicol.23, 1556−156720873715]. Herein, the R,R-DHB-dA and S,S-DHB-dA adducts have been incorporated into the 5′-d(C1G2G3A4C5X6A7G8A9A10G11)-3′:5′-d(C12T13T14C15T16T17G18T19C20C21G22)-3′ duplex [X6 = R,R-DHB-dA (R6) or S,S-DHB-dA (S6)]. The structures of the duplexes were determined by molecular dynamics calculations, which were restrained by experimental distances obtained from NMR data. Both the R,R- and S,S-DHB-dA adducts are positioned in the major groove of DNA. In both instances, the bulky 3,4-dihydroxypyrrolidine rings are accommodated by an out-of-plane rotation about the C6-N6 bond of the bis-alkylated adenine. In both instances, the directionality of the dihydroxypyrrolidine ring is evidenced by the pattern of NOEs between the 3,4-dihydroxypyrrolidine protons and DNA. Also in both instances, the anti conformation of the glycosyl bond is maintained, which combined with the out-of-plane rotation about the C6-N6 bond, allows the complementary thymine, T17, to remain stacked within the duplex, and form one hydrogen bond with the modified base, between the imine nitrogen of the modified base and the T17 N3H imino proton. The loss of the second Watson–Crick hydrogen bonding interaction at the lesion sites correlates with the lower thermal stabilities of the R,R- and S,S-DHB-dA duplexes, as compared to the corresponding unmodified duplex. The reduced base stacking at the

  9. Face-capping μ3-BO in B6(BO)7-: boron oxide analogue of B6H7- with rhombic 4c-2e bonds.

    PubMed

    Guo, Jin-Chang; Lu, Hai-Gang; Zhai, Hua-Jin; Li, Si-Dian

    2013-11-14

    Using the first-principle approaches, we predict a B6(BO)7(-) cluster with a face-capping μ(3)-BO, which is the boron oxide analogue of closo-B6H7(-) with a face-capping μ(3)-H. Detailed topological analysis of electron density clearly reveals the existence of three rhombic 4c-2e bonds around the B/H apex in both C3v B6(BO)7(-) and C3v B6H7(-), which possesses similar electron densities at their bond and ring critical points. The adaptive natural density partitioning (AdNDP) analysis provides a direct and visual picture of the B-B-B-B/H 4c-2e bonds for the first time. Adiabatic and vertical electron detachment energies of the concerned monoanions are calculated to facilitate their future photoelectron spectroscopy measurements and characterizations. The presence of the B6(BO)7(-) and B6H7(-) clusters extends the BO/H isolobal analogy to the whole μ(n)-BO/H series (n = 1, 2, and 3) and enriches the chemistry of boronyl. PMID:24147988

  10. 40 CFR 721.8950 - Chromate(3-), bis[3-[[6-amino-1,4-dihydro-2-[[[4-[(2-hydroxy-1-naphthalenyl)azo] phenyl]sulfonyl...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...]amino]-4-(oxo-.kappa.O)-5-pyrimidinyl]azo-.kappaN1]-4-hydroxy-.kappa.O)-5-nitrobenzenesulfonato(3... substance identified as chromate(3-), bis phenyl]sulfonyl]amino]-4-(oxo-.kappa.O)-5-pyrimidinyl]azo-.kappaN1... Significant New Uses for Specific Chemical Substances § 721.8950 Chromate(3-), bis...

  11. 40 CFR 721.8950 - Chromate(3-), bis[3-[[6-amino-1,4-dihydro-2-[[[4-[(2-hydroxy-1-naphthalenyl)azo] phenyl]sulfonyl...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...]amino]-4-(oxo-.kappa.O)-5-pyrimidinyl]azo-.kappaN1]-4-hydroxy-.kappa.O)-5-nitrobenzenesulfonato(3... substance identified as chromate(3-), bis phenyl]sulfonyl]amino]-4-(oxo-.kappa.O)-5-pyrimidinyl]azo-.kappaN1... Significant New Uses for Specific Chemical Substances § 721.8950 Chromate(3-), bis...

  12. 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)

  13. 40 CFR 721.10716 - Phenol, 2,6-dimethyl-, homopolymer, ether with 2,2',3,3',5,5'-hexamethyl[1,1'-biphenyl]-4,4'-diol...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Phenol, 2,6-dimethyl-, homopolymer... Phenol, 2,6-dimethyl-, homopolymer, ether with 2,2',3,3',5,5'-hexamethyl -4,4'-diol (2:1),bis ether. (a... phenol, 2,6-dimethyl-, homopolymer, ether with 2,2',3,3',5,5'-hexamethyl -4,4'-diol (2:1),bis ether...

  14. 6-alkylthio-4-[1-(2,6-difluorophenyl)alkyl]-1H-[1,3,5]triazin-2-ones (ADATs): novel regulators of cell differentiation and proliferation.

    PubMed

    Sbardella, Gianluca; Bartolini, Sara; Castellano, Sabrina; Artico, Marino; Paesano, Nicola; Rotili, Dante; Spadafora, Corrado; Mai, Antonello

    2006-10-01

    Novel triazine analogues of 5-alkyl-2-alkylthio-6-[1-(2,6-difluorophenyl)alkyl]-3,4-dihydropyrimidin-4(3H)-ones (F(2)-DABOs), previously described by us as nonnucleoside HIV-1 reverse transcriptase inhibitors (NNRTIs), were tested for their antiproliferative and cytodifferentiating activity on the A-375 human melanoma cell line. Most of the tested derivatives were effective in decreasing cell proliferation, facilitating morphological differentiation, and reprogramming gene expression. All these effects were reversible upon withdrawal of RT inhibitors. Among the compounds tested, 3 f showed the highest antiproliferative effect, whereas compound 6 c, although not affecting cell proliferation, is endowed with a strong cytodifferentiating effect, which is probably related to a marked upregulation of the e-cad gene. These results support the potential of NNRTIs as valuable antitumor agents. PMID:16944545

  15. EPR and polarography of nitroazoles. 6. 3-Nitro-1,2,4-triazoles

    SciTech Connect

    Vakul'skaya, T.I.; Rakhmatulina, T.N.; Pevzner, M.S.; Kofman, T.P.; Lopyrev, V.A.

    1987-09-01

    The electrochemical reduction of eight 3-nitro-1,2,4-triazole derivatives in acetonitrile was investigated by polarography and EPR spectroscopy. Two different signals were recorded in the EPR spectra in the electrochemical reduction of derivative I. The first signal shows up at the potentials of the second wave with a hyperfine structure corresponding to coupling of an unpaired electron with five nitrogen atoms and to a symmetrical distribution of the spin density as shown. Electrochemical generation of the ion radicals was realized in special electrochemical cells that had been previously deoxygenated by successive freezing and thawing of solutions in vacuo and were then filled with argon purified over potassium-sodium alloy.

  16. 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.

  17. Enantiomers of myo-inositol-1,3,4-trisphosphate and myo-inositol-1,4,6 -trisphosphate: stereospecific recognition by cerebellar and platelet myo-inositol-1,4,5-trisphosphate receptors.

    PubMed

    Murphy, C T; Bullock, A J; Lindley, C J; Mills, S J; Riley, A M; Potter, B V; Westwick, J

    1996-11-01

    The naturally occurring tetrakisphosphate myo-inositol-1,3,4, 6-tetrakisphosphate [Ins(1,3,4,6)P4] was able to release Ca2+ from the intracellular stores of permeabilized rabbit platelets but was 40-fold less potent than D-myo-inositol-1,4,5-trisphosphate [Ins(1,4,5)P3]. The Ca2+ releasing activity of Ins(1,3,4,6)P4 was rationalized by envisaging two alternative receptor binding orientations in which the vicinal D-1,6-bisphosphate of Ins(1,3,4,6)P4 mimics the D-4,5-bisphosphate in the Ins(1,4,5)P3 binding conformation. This rationalization predicted that Ins(1,4,5)P3 regioisomers [i.e, D-myo-inositol -1,4,6-trisphosphate [D-Ins(1,4,6)P3] and D-myo-inositol-1,3,6 -trisphosphate [D-Ins(1,3,6)P3

  18. The Borosulfates K4 [BS4 O15 (OH)], Ba[B2 S3 O13 ], and Gd2 [B2 S6 O24 ].

    PubMed

    Gross, Peter; Kirchhain, Arno; Höppe, Henning A

    2016-03-18

    K4 [BS4 O15 (OH)], Ba[B2 S3 O13 ], and Gd2 [B2 S6 O24 ] were obtained by a new synthetic approach. The strategy involves initially synthesizing the complex acid H[B(HSO4 )4 ] which is subsequently reacted in an open system with anhydrous chlorides of K, Ba, and Gd to the respective borosulfates and a volatile molecule (HCl). Furthermore, protonated borosulfates should be accessible by appropriate stoichiometry of the starting materials, particularly in closed systems, which inhibit deprotonation of H[B(HSO4 )4 ] via condensation and dehydration. This approach led to the successful synthesis of the first divalent and trivalent metal borosulfates (Ba[B2 S3 O13 ] with band-silicate topology and Gd2 [B2 S6 O24 ] with cyclosilicate topology) and the first hydrogen borosulfate K4 [BS4 O15 (OH)]. PMID:26924507

  19. 2-(Alkylamino)-3-aryl-6,7-dihydrobenzofuran-4(5H)-ones: Improved Synthesis and their Photophysical Properties

    PubMed Central

    Kumar, Manoj; Kumawat, Lokesh Kumar; Gupta, Vinod Kumar; Sharma, Anuj

    2015-01-01

    Furans are an important class of compounds and exhibit a diverse range of activities and properties. As such, improved synthetic access to furans is an important research goal. In the present report, a solvent- and catalyst-free reaction between 5,5-dimethyl-1,3-cyclohexanedione (dimedone), an aryl aldehyde and an isocyanide under microwave irradiation is presented. This method is significantly improved from previously described protocols in terms of applicability of wide ranging aryl aldehydes, better yields, shorter reaction times, facile work up and essentially no need of column chromatography. The photophysical properties of this series of compounds were studied for their possible applicability in the field of metal ion sensors. In solution, two compounds, 2-(cyclohexylamino)-3-(1H-indol-3-yl)-6,6-dimethyl-6,7-dihydrobenzofuran-4(5H)-one (1 i) and 2-(tert-butylamino)-3-(1H-indol-3-yl)-6,6-dimethyl-6,7-dihydrobenzofuran-4(5H)-one (1 j), underwent an observable color change from yellow to colorless in the presence of aluminum(III) ions. Further studies to investigate the UV absorption and luminescence behavior of these compounds revealed their utility as “naked-eye sensors” for aluminum detection. PMID:26491643

  20. High efficiency thermally activated delayed fluorescence based on 1,3,5-tris(4-(diphenylamino)phenyl)-2,4,6-tricyanobenzene.

    PubMed

    Taneda, Masatsugu; Shizu, Katsuyuki; Tanaka, Hiroyuki; Adachi, Chihaya

    2015-03-25

    A trigonal donor-acceptor molecule of 1,3,5-tris(4-(diphenylamino)phenyl)-2,4,6-tricyanobenzene (3DPA3CN) was synthesized to exhibit efficient thermally activated delayed fluorescence. By doping 3DPA3CN into a wide energy gap host, the film had a photoluminescence quantum efficiency of 100% with the reverse intersystem crossing efficiency of 100%. An OLED including the emitter exhibited a very high external quantum efficiency (η(EQE)) of 21.4%. PMID:25705974

  1. Reactions of a cyclodimethylsiloxane (Me2SiO)6 with silver salts of weakly coordinating anions; crystal structures of [Ag(Me2SiO)6][Al] ([Al] = [FAl{OC(CF3)3}3], [Al{OC(CF3)3}4]) and their comparison with [Ag(18-crown-6)]2[SbF6]2.

    PubMed

    Cameron, T Stanley; Decken, Andreas; Krossing, Ingo; Passmore, Jack; Rautiainen, J Mikko; Wang, Xinping; Zeng, Xiaoqing

    2013-03-18

    Two silver-cyclodimethylsiloxane cation salts [AgD6][Al] ([Al] = [Al(ORF)4](1) or [FAl(OR(F))3](2), R(F) = C(CF3)3, D = Me2SiO) were prepared by the reactions of Ag[Al] with D6 in SO2(l). For a comparison the [Ag(18-crown-6)]2[SbF6]2(3) salt was prepared by the reaction of Ag[SbF6] and 18-crown-6 in SO2(l). The compounds were characterized by IR, multinuclear NMR, and single crystal X-ray crystallography. The structures of 1 and 2 show that D6 acts as a pseudo crown ether toward Ag(+). The stabilities and bonding of [MDn](+) and [M(18-crown-6)](+) (M = Ag, Li, n = 4-8) complexes were studied with theoretical calculations. The calculations predicted that D6 adopts a puckered C(i) symmetric structure in the gas phase in contrast to previous reports. 18-Crown-6 was calculated to bind more strongly to Li(+) and Ag(+) than D6. (29)Si[(1)H] NMR results in solution, and calculations in the gas phase established that a hard Lewis acid Li(+) binds more strongly to D6 than Ag(+). A comparison of the [MD(n)](+) complex stabilities showed D7 to form the most stable metal complexes in the gas phase and the solid state and explained why [AgD7][SbF6] was isolated in a previous reaction where ring transformations resulted in an equilibrium of [AgD(n)](+) complexes. In contrast, the isolations of 1 and 2 were possible because the corresponding equilibrium of [AgD(n)](+) complexes was not observed with [Al](-) anions. The formation of the dinuclear complex salt 3 instead of the corresponding mononuclear complex salt was shown to be driven by the gain in lattice enthalpy in the solid state. The bonding to Li(+) in D6 and 18-crown-6 metal complexes was described by a quantum theory of atoms in molecules (QTAIM) analysis to be mostly electrostatic while the bonding to Ag(+) also had a significant charge transfer component. The charge transfer from both D6 and 18-crown-6 to Ag(+) and Li(+) metal ions was depicted by the QTAIM analysis to be of similar strength, and the difference in the

  2. Isolation of 1,4-Li(2)-C(6)H(4) and its reaction with [(Ph(3)P)AuCl].

    PubMed

    Flower, Kevin R; McGown, A T; Miles, Philip J; Pritchard, Robin G; Warren, John E

    2010-04-14

    The difficulty in generating 1,4-Li2-C6H4 utilising the lithium halogen exchange reaction on 1,4-Br2-C6H4, 1,4-I2-C6H4 and 1-Br-4-I-C6H4 is revisited and only on treatment of 1,4-I2-C6H4 with 2 molar equivalents of n-BuLi can 1,4-Li2-C6H4 1 be isolated in excellent yield. Treatment of 1 with two equivalents of [ClAu(PPh3)] gives [1,4-(Ph3PAu)2-C6H4] 2a in excellent yield. Subsequent treatment of 2a with 2.5 molar equivalents of PPh2Me, PPhMe2 or PMe3 affords the PPh3 substituted compounds [1,4-(LAu)2-C6H4] (L = PPh2Me 2b, PPhMe2 2c, PMe3 2d) in essentially quantitative yields. On treatment of 1,4-Br2-C6H4 or 1-Br-4-I-C6H4 with 2 molar equivalents of n-BuLi only mono-lithiation takes place to give 1-Br-4-Li-C6H4 3 as shown through the isolation of essentially 1:1 molar equivalents of Ph2PC6H4-4-Br and Ph2PBu on treatment with 2 molar equivalents of ClPPh2. Treatment of 3, prepared by lithium/iodine exchange on 1-Br-4-I-C6H4, with [ClAu(PPh3)] affords [(Ph3P)Au(C6H4-4-Br)] 4 as expected and in addition [(Ph3P)Au(n-Bu)(C6H4-4-Br)2] 5, indicating the straightforward chloride/aryl exchange at gold may proceed in competition with oxidative addition of the n-BuI, generated in the initial lithium/iodine exchange reaction, to some aurate complex Li[Au(C6H4-4-Br)2] 6 formed in situ followed by reductive elimination of Br-C6H4-4-n-Bu in a manner that mimics lithium diorganocuprate chemistry. All of the gold-containing compounds have been spectroscopically characterised by 1H and 31P-{1H} NMR and in addition compounds 2a-d and 5 by single crystal X-ray diffraction studies. The solid state structures observed for 2a-d are dictated by non-conventional hydrogen bonding and the packing requirements of the phosphine ligands. For 2a and 2b there is no close Au...Au approach, however for 2c and 2d the reduction in the number of phenyl rings allows the formation of Au...Au contacts. For 2c and 2d the extended structures appear to be helical chains with Au...Au contact parameters of 3

  3. Membrane pore architecture of the CslF6 protein controls (1-3,1-4)-β-glucan structure

    PubMed Central

    Jobling, Stephen A.

    2015-01-01

    The cereal cell wall polysaccharide (1-3,1-4)-β-glucan is a linear polymer of glucose containing both β1-3 and β1-4 bonds. The structure of (1-3,1-4)-β-glucan varies between different cereals and during plant growth and development, but little is known about how this is controlled. The cellulose synthase–like CslF6 protein is an integral membrane protein and a major component of the (1-3,1-4)-β-glucan synthase. I show that a single amino acid within the predicted transmembrane pore domain of CslF6 controls (1-3,1-4)-β-glucan structure. A new mechanism for the control of the polysaccharide structure is proposed where membrane pore architecture and the translocation of the growing polysaccharide across the membrane control how the acceptor glucan is coordinated at the active site and thus the proportion of β1-3 and β1-4 bonds within the polysaccharide. PMID:26601199

  4. 40 CFR 721.9750 - 2-Chloro-4,6-bis(substituted)-1,3,5-triazine, dihydrochloride.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 2-Chloro-4,6-bis(substituted)-1,3,5-triazine, dihydrochloride. 721.9750 Section 721.9750 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances...

  5. Endosulfan induces CYP2B6 and CYP3A4 by activating the pregnane X receptor.

    PubMed

    Casabar, Richard C T; Das, Parikshit C; Dekrey, Gregory K; Gardiner, Catherine S; Cao, Yan; Rose, Randy L; Wallace, Andrew D

    2010-06-15

    Endosulfan is an organochlorine pesticide commonly used in agriculture. Endosulfan has affects on vertebrate xenobiotic metabolism pathways that may be mediated, in part, by its ability to activate the pregnane X receptor (PXR) and/or the constitutive androstane receptor (CAR) which can elevate expression of cytochrome P450 (CYP) enzymes. This study examined the dose-dependency and receptor specificity of CYP induction in vitro and in vivo. The HepG2 cell line was transiently transfected with CYP2B6- and CYP3A4-luciferase promoter reporter plasmids along with human PXR (hPXR) or hCAR expression vectors. In the presence of hPXR, endosulfan-alpha exposure caused significant induction of CYP2B6 (16-fold) and CYP3A4 (11-fold) promoter activities over control at 10 microM. The metabolite endosulfan sulfate also induced CYP2B6 (12-fold) and CYP3A4 (6-fold) promoter activities over control at 10 microM. In the presence of hCAR-3, endosulfan-alpha induced CYP2B6 (2-fold) promoter activity at 10 microM, but not at lower concentrations. These data indicate that endosulfan-alpha significantly activates hPXR strongly and hCAR weakly. Using western blot analysis of human hepatocytes, the lowest concentrations at which CYP2B6 and CYP3A4 protein levels were found to be significantly elevated by endosulfan-alpha were 1.0 microM and 10 microM, respectively. In mPXR-null/hPXR-transgenic mice, endosulfan-alpha exposure (2.5mg/kg/day) caused a significant reduction of tribromoethanol-induced sleep times by approximately 50%, whereas no significant change in sleep times was observed in PXR-null mice. These data support the role of endosulfan-alpha as a strong activator of PXR and inducer of CYP2B6 and CYP3A4, which may impact metabolism of CYP2B6 or CYP3A4 substrates. PMID:20361990

  6. Endosulfan induces CYP2B6 and CYP3A4 by activating the pregnane X receptor

    SciTech Connect

    Casabar, Richard C.T.; Das, Parikshit C.; DeKrey, Gregory K.; Gardiner, Catherine S.; Cao Yan; Rose, Randy L.; Wallace, Andrew D.

    2010-06-15

    Endosulfan is an organochlorine pesticide commonly used in agriculture. Endosulfan has affects on vertebrate xenobiotic metabolism pathways that may be mediated, in part, by its ability to activate the pregnane X receptor (PXR) and/or the constitutive androstane receptor (CAR) which can elevate expression of cytochrome P450 (CYP) enzymes. This study examined the dose-dependency and receptor specificity of CYP induction in vitro and in vivo. The HepG2 cell line was transiently transfected with CYP2B6- and CYP3A4-luciferase promoter reporter plasmids along with human PXR (hPXR) or hCAR expression vectors. In the presence of hPXR, endosulfan-alpha exposure caused significant induction of CYP2B6 (16-fold) and CYP3A4 (11-fold) promoter activities over control at 10 {mu}M. The metabolite endosulfan sulfate also induced CYP2B6 (12-fold) and CYP3A4 (6-fold) promoter activities over control at 10 {mu}M. In the presence of hCAR-3, endosulfan-alpha induced CYP2B6 (2-fold) promoter activity at 10 {mu}M, but not at lower concentrations. These data indicate that endosulfan-alpha significantly activates hPXR strongly and hCAR weakly. Using western blot analysis of human hepatocytes, the lowest concentrations at which CYP2B6 and CYP3A4 protein levels were found to be significantly elevated by endosulfan-alpha were 1.0 {mu}M and 10 {mu}M, respectively. In mPXR-null/hPXR-transgenic mice, endosulfan-alpha exposure (2.5 mg/kg/day) caused a significant reduction of tribromoethanol-induced sleep times by approximately 50%, whereas no significant change in sleep times was observed in PXR-null mice. These data support the role of endosulfan-alpha as a strong activator of PXR and inducer of CYP2B6 and CYP3A4, which may impact metabolism of CYP2B6 or CYP3A4 substrates.

  7. Natural Product-Based 6-Hydroxy-2,3,4,6-tetrahydropyrrolo[1,2-a]pyrimidinium Scaffold as a New Antifungal Template

    PubMed Central

    2011-01-01

    Synthetic analogues of the marine-derived class of natural products phloeodictines have been prepared and exhibited potent in vitro fungicidal activities against a broad array of fungal pathogens including drug-resistant strains. The 6-hydroxy-2,3,4,6-tetrahydropyrrolo[1,2-a]pyrimidinium structural moiety with a C12 to C16 aliphatic side chain at C-6 has been shown to be the antifungal pharmacophore and may serve as a new antifungal template for further lead optimization. PMID:21743827

  8. Neutral catecholate derivatives of manganese and iron: Synthesis and characterization of the metal-oxygen cubane-like species M sub 4 (DBCat) sub 4 (py) sub 6 (M = Mn, Fe), the trinuclear complex Mn sub 3 (DBCat) sub 4 (py) sub 4 , and the dimers M sub 2 (DBCat) sub 2 (py) sub n (M = Mn, n = 6; M = Fe, n = 4, 6)

    SciTech Connect

    Shoner, S.C.; Power, P.P. )

    1992-03-18

    The synthesis and characterization of several new catecholate derivatives of manganese and iron are described. The reaction of 3,5-di-tert-butylcatechol (DBCatH{sub 2}) with the amides M(N(SiMe{sub 3}){sub 2}){sub 2} (M = Mn, Fe) in the presence of pyridine (py) affords the title compounds in high yield. The dimers Mn{sub 2}(DBCat){sub 2}(py){sub 6} (1) and Fe{sub 2}(DBCat){sub 2}(py){sub n} (n = 4 (4a), 6 (4b)) are obtained by treatment of catechol with the appropriate amide in pyridine. In hexane or toluene, this reaction gives the tetrametallic species M{sub 4}(DBCat){sub 4}(py){sub 6} (M = Mn (2), Fe (5)) upon the addition of 2 equiv of pyridine or, in the case of 2, by recrystallization of the dimer from toluene. Mn{sub 3}(DBCat){sub 4}(py){sub 4} (3) is obtained by slow air oxidation of 2 or by addition of 1/3 equiv of 3,5-di-tert-butyl-o-benzoquinone to the reaction of Mn(N(SiMe{sub 3}){sub 2}){sub 2} with DBCatH{sub 2} in hexane with subsequent addition of pyridine. Compounds 1-5 were characterized by infrared, UV-visible, {sup 1}H NMR, and EPR spectroscopy and X-ray crystallography.

  9. Ly6 family member C4.4A binds laminins 1 and 5, associates with galectin-3 and supports cell migration.

    PubMed

    Paret, Claudia; Bourouba, Mehdi; Beer, Alexander; Miyazaki, Kaoru; Schnölzer, Martina; Fiedler, Sabine; Zöller, Margot

    2005-07-10

    C4.4A is a member of the Ly6 family, with low homology to uPAR. It has been detected mainly on metastasizing carcinoma cells and proposed to be involved in wound healing. So far, C4.4A has been observed as an orphan receptor, and its functional activity has not been explored. Using recombinant rat C4.4A (rrC4.4A) made in a eukaryotic expression system, we demonstrate by immunohistology that C4.4A ligands are strongly expressed in tissues adjacent to squamous epithelia of, e.g., tongue and esophagus, the expression pattern partly overlapping with laminin (LN) and complementing the C4.4A expression that is found predominantly on the basal layers of squamous epithelium. ELISA screening of several components of the extracellular matrix revealed selective binding of rrC4.4A to LN1 and LN5 and that transfection of the BSp73AS tumor line with C4.4A cDNA (BSp73AS-1B1) promoted LN1 and LN5 binding. Binding of BSp73AS-1B1 to LN5 and, less markedly, LN1 induced spreading, lamellipodia formation and migration. C4.4A also associates with galectin-3 in nontransformed tissues and tumor lines. There is evidence that the association of C4.4A with galectin-3 influences LN adhesion. C4.4A was described originally as a metastasis-associated molecule. Our findings that LN1 and LN5 are C4.4A ligands, that galectin-3 associates with C4.4A and that C4.4A ligand binding confers a migratory phenotype are well in line with the supposed metastasis association. PMID:15729693

  10. Environmental degradation properties of YBa 2Cu 3O 7-δ and Y 0.6Ca 0.4Ba 1.6La 0.4Cu 3O 7-δ thin film structures

    NASA Astrophysics Data System (ADS)

    Zhou, Ji-Ping; Lo, Rung-Kuang; Savoy, Steven M.; Arendt, Mark; Armstrong, Jeff; Yang, Du-Yu; Talvacchio, John; McDevitt, John T.

    1997-02-01

    Utilization of the high temperature superconductor, YBa 2Cu 3O 7-δ, in commercial applications is becoming increasingly feasible. Before full advantage of this material can be taken, however, the lifetime, oxygen stability and processability of this ambient reactive superconductor must be improved. Corrosion resistance of YBa 2Cu 3O 7-δ and a cation substituted compound, Y 0.6Ca 0.4Ba 1.6La 0.4Cu 3O 7-δ, were studied and their lifetimes in aqueous environments were determined. Results indicate a dramatic enhancement in the stability against environmental degradation for the cation substituted phase. Important mechanistic factors responsible for the enhanced corrosion resistance of the substituted phase over the parent compound are discussed.

  11. PHOTOLYSIS RATES OF (2,4,5-TRICHLOROPHENOXY)ACETIC ACID AND 4-AMINO-3,5,6-TRICHLOROPICOLINIC ACID IN NATURAL WATERS

    EPA Science Inventory

    Photoreactions of (2,45-trichlorophenoxy) acetic acid (2,4,5-T) and 4-amino-3,5,6-trichloropicolinic acid (picloram) were studied in distilled water, natural water samples, fulvic acid solutions, and solutions containing iron (III) and/or hydrogen peroxide to determine the effect...

  12. Thieno[3,4-c]phosphole-4,6-dione: A Versatile Building Block for Phosphorus-Containing Functional π-Conjugated Systems.

    PubMed

    Takeda, Youhei; Hatanaka, Kota; Nishida, Takuya; Minakata, Satoshi

    2016-07-18

    A versatile phosphorus-containing π-conjugated building block, thieno[3,4-c]phosphole-4,6-dione (TPHODO), has been developed. The utility of this simple but hitherto unknown building block has been demonstrated by preparing novel functional organophosphorus compounds and bandgap-tunable conjugated polymers. PMID:27213480

  13. Novel C6-substituted 1,3,4-oxadiazinones as potential anti-cancer agents

    PubMed Central

    Jung, Yujin; Yun, Hye Jeong; Min, Hye-Young; Lee, Ho Jin; Pham, Phuong Chi; Moon, Jayoung; Kwon, Dah In; Lim, Bumhee; Suh, Young-Ger; Lee, Jeeyeon; Lee, Ho-Young

    2015-01-01

    The insulin-like growth factor 1 receptor (IGF-1R) is a membrane receptor tyrosine kinase over-expressed in a number of tumors. However, combating resistance is one of the main challenges in the currently available IGF-1R inhibitor-based cancer therapies. Increased Src activation has been reported to confer resistance to anti-IGF-1R therapeutics in various tumor cells. An urgent unmet need for IGF-1R inhibitors is to suppress Src rephosphorylation induced by current anti-IGF-1R regimens. In efforts to develop effective anticancer agents targeting the IGF-1R signaling pathway, we explored 2-aryl-1,3,4-oxadiazin-5-ones as a novel scaffold that is structurally unrelated to current tyrosine kinase inhibitors (TKIs). The compound, LL-2003, exhibited promising antitumor effects in vitro and in vivo; it effectively suppressed IGF-1R and Src and induced apoptosis in various non-small cell lung cancer cells. Further optimizations for enhanced potency in cellular assays need to be followed, but our strategy to identify novel IGF-1R/Src inhibitors may open a new avenue to develop more efficient anticancer agents. PMID:26515601

  14. Inositol 1,3,4,5,6-Pentakisphosphate 2-Kinase from Maize: Molecular and Biochemical Characterization[OA

    PubMed Central

    Sun, Yuejin; Thompson, Mark; Lin, Gaofeng; Butler, Holly; Gao, Zhifang; Thornburgh, Scott; Yau, Kerrm; Smith, Doug A.; Shukla, Vipula K.

    2007-01-01

    Inositol 1,3,4,5,6-pentakisphosphate 2-kinase, an enzyme encoded by the gene IPK1, catalyzes the terminal step in the phytic acid biosynthetic pathway. We report here the isolation and characterization of IPK1 cDNA and genomic clones from maize (Zea mays). DNA Southern-blot analysis revealed that ZmIPK1 in the maize genome constitutes a small gene family with two members. Two nearly identical ZmIPK1 paralogs, designated as ZmIPK1A and ZmIPK1B, were identified. The transcripts of ZmIPK1A were detected in various maize tissues, including leaves, silks, immature ears, seeds at 12 d after pollination, midstage endosperm, and maturing embryos. However, the transcripts of ZmIPK1B were exclusively detected in roots. A variety of alternative splicing products of ZmIPK1A were discovered in maize leaves and seeds. These products are derived from alternative acceptor sites, alternative donor sites, and retained introns in the transcripts. Consequently, up to 50% of the ZmIPK1A transcripts in maize seeds and leaves have an interrupted open reading frame. In contrast, only one type of splicing product of ZmIPK1B was detected in roots. When expressed in Escherichia coli and subsequently purified, the ZmIPK1 enzyme catalyzes the conversion of myo-inositol 1,3,4,5,6-pentakisphosphate to phytic acid. In addition, it is also capable of catalyzing the phosphorylation of myo-inositol 1,4,6-trisphosphate, myo-inositol 1,4,5,6-tetrakisphosphate, and myo-inositol 3,4,5,6-tetrakisphosphate. Nuclear magnetic resonance spectroscopy analysis indicates that the phosphorylation product of myo-inositol 1,4,6-trisphosphate is inositol 1,2,4,6-tetrakisphosphate. Kinetic studies showed that the Km for ZmIPK1 using myo-inositol 1,3,4,5,6-pentakisphosphate as a substrate is 119 μm with a Vmax at 625 nmol/min/mg. These data describing the tissue-specific accumulation and alternative splicing of the transcripts from two nearly identical ZmIPK1 paralogs suggest that maize has a highly sophisticated

  15. ARF6–JIP3/4 regulate endosomal tubules for MT1-MMP exocytosis in cancer invasion

    PubMed Central

    Marchesin, Valentina; Castro-Castro, Antonio; Lodillinsky, Catalina; Castagnino, Alessia; Cyrta, Joanna; Bonsang-Kitzis, Hélène; Fuhrmann, Laetitia; Irondelle, Marie; Infante, Elvira; Montagnac, Guillaume; Reyal, Fabien; Vincent-Salomon, Anne

    2015-01-01

    Invasion of cancer cells into collagen-rich extracellular matrix requires membrane-tethered membrane type 1–matrix metalloproteinase (MT1-MMP) as the key protease for collagen breakdown. Understanding how MT1-MMP is delivered to the surface of tumor cells is essential for cancer cell biology. In this study, we identify ARF6 together with c-Jun NH2-terminal kinase–interacting protein 3 and 4 (JIP3 and JIP4) effectors as critical regulators of this process. Silencing ARF6 or JIP3/JIP4 in breast tumor cells results in MT1-MMP endosome mispositioning and reduces MT1-MMP exocytosis and tumor cell invasion. JIPs are recruited by Wiskott-Aldrich syndrome protein and scar homologue (WASH) on MT1-MMP endosomes on which they recruit dynein–dynactin and kinesin-1. The interaction of plasma membrane ARF6 with endosomal JIPs coordinates dynactin–dynein and kinesin-1 activity in a tug-of-war mechanism, leading to MT1-MMP endosome tubulation and exocytosis. In addition, we find that ARF6, MT1-MMP, and kinesin-1 are up-regulated in high-grade triple-negative breast cancers. These data identify a critical ARF6–JIP–MT1-MMP–dynein–dynactin–kinesin-1 axis promoting an invasive phenotype of breast cancer cells. PMID:26504170

  16. ARF6-JIP3/4 regulate endosomal tubules for MT1-MMP exocytosis in cancer invasion.

    PubMed

    Marchesin, Valentina; Castro-Castro, Antonio; Lodillinsky, Catalina; Castagnino, Alessia; Cyrta, Joanna; Bonsang-Kitzis, Hélène; Fuhrmann, Laetitia; Irondelle, Marie; Infante, Elvira; Montagnac, Guillaume; Reyal, Fabien; Vincent-Salomon, Anne; Chavrier, Philippe

    2015-10-26

    Invasion of cancer cells into collagen-rich extracellular matrix requires membrane-tethered membrane type 1-matrix metalloproteinase (MT1-MMP) as the key protease for collagen breakdown. Understanding how MT1-MMP is delivered to the surface of tumor cells is essential for cancer cell biology. In this study, we identify ARF6 together with c-Jun NH2-terminal kinase-interacting protein 3 and 4 (JIP3 and JIP4) effectors as critical regulators of this process. Silencing ARF6 or JIP3/JIP4 in breast tumor cells results in MT1-MMP endosome mispositioning and reduces MT1-MMP exocytosis and tumor cell invasion. JIPs are recruited by Wiskott-Aldrich syndrome protein and scar homologue (WASH) on MT1-MMP endosomes on which they recruit dynein-dynactin and kinesin-1. The interaction of plasma membrane ARF6 with endosomal JIPs coordinates dynactin-dynein and kinesin-1 activity in a tug-of-war mechanism, leading to MT1-MMP endosome tubulation and exocytosis. In addition, we find that ARF6, MT1-MMP, and kinesin-1 are up-regulated in high-grade triple-negative breast cancers. These data identify a critical ARF6-JIP-MT1-MMP-dynein-dynactin-kinesin-1 axis promoting an invasive phenotype of breast cancer cells. PMID:26504170

  17. Adenoviral E4orf3 and E4orf6 Proteins, But Not E1B55K, Increase Killing of Cancer Cells by Radiotherapy in vivo

    SciTech Connect

    Liikanen, Ilkka; Dias, Joao D.; Nokisalmi, Petri; Sloniecka, Marta; Kangasniemi, Lotta; Rajecki, Mari; Dobner, Thomas; Tenhunen, Mikko; Kanerva, Anna; Pesonen, Sari; Ahtiainen, Laura Ph.D.; Hemminki, Akseli

    2010-11-15

    Purpose: Radiotherapy is widely used for treatment of many tumor types, but it can damage normal tissues. It has been proposed that cancer cells can be selectively sensitized to radiation by adenovirus replication or by using radiosensitizing transgenes. Adenoviral proteins E1B55K, E4orf3, and E4orf6 play a role in radiosensitization, by targeting the Mre11, Rad50, and NBS1 complex (MRN) and inhibiting DNA double-strand break (DSB) repair. We hypothesize that combined with irradiation, these adenoviral proteins increase cell killing through the impairment of DSB repair. Methods and Materials: We assessed the radiosensitizing/additive potential of replication-deficient adenoviruses expressing E1B55K, E4orf3, and E4orf6 proteins. Combination treatments with low-dose external photon beam radiotherapy were studied in prostate cancer (PC-3MM2 and DU-145), breast cancer (M4A4-LM3), and head and neck cancer (UT-SCC8) cell lines. We further demonstrated radiosensitizing or additive effects in mice with PC-3MM2 tumors. Results: We show enhanced cell killing with adenovirus and radiation combination treatment. Co-infection with several of the viruses did not further increase cell killing, suggesting that both E4orf6 and E4orf3 are potent in MRN inhibition. Our results show that adenoviral proteins E4orf3 and E4orf6, but not E1B55K, are effective also in vivo. Enhanced cell killing was due to inhibition of DSB repair resulting in persistent double-strand DNA damage, indicated by elevated phospho-H2AX levels at 24 h after irradiation. Conclusions: This knowledge can be applied for improving the treatment of malignant tumors, such as prostate cancer, for development of more effective combination therapies and minimizing radiation doses and reducing side effects.

  18. Synthesis, Biological Evaluation and Molecular Docking Studies of 6-Aryl-2-Styrylquinazolin-4(3H)-Ones.

    PubMed

    Agbo, Emmanuel Ndubuisi; Makhafola, Tshepiso Jan; Choong, Yee Siew; Mphahlele, Malose Jack; Ramasami, Ponnadurai

    2015-01-01

    Suzuki-Miyaura cross-coupling of 6-bromo-2-styrylquinazolin-4(3H)-ones with arylboronic acids afforded a series of novel 6-aryl-2-styrylquinazolin-4(3H)-ones. These compounds were evaluated for potential anticancer properties against the human renal (TK-10), melanoma (UACC-62) and breast cancer (MCF-7) cell lines. Their antimicrobial properties were also evaluated against six Gram-positive and four Gram-negative bacteria, as well as two strains of fungi. Molecular docking studies (in silico) were conducted on compounds 5a, b, d and 6a, b, d-f to recognize the hypothetical binding motif of the title compounds within the active site of the dihydrofolate reductase and thymidylate synthase enzymes. PMID:26712730

  19. Oxidation of 2,6-di-tert-butyl-4-methylphenol. The structure of C14H22O3

    USGS Publications Warehouse

    Yohe, G.R.; Dunbar, J.E.; Lansford, M.W.; Pedrotti, R.L.; Scheidt, F.M.; Lee, F.G.H.; Smith, E.C.

    1959-01-01

    The acidic compound C14H22O3, previously reported without assignment of structure as an oxidation product of 2,6-di-tert-butyl-4-methylphenol, is now believed to be DL-trans-5,6-di-tert-butyl-2-hydroxy-1,4-diketo-2-cyclohexene (I). Chemical properties are described and infrared spectra are presented in support of this structure. This structure is of interest in relation to the problem of the existence of o-di-tert-alkylbenzene derivatives. The relatively easy racemization of optically active I suggests that its completely enolized form, 5,6-di-tert-butyl-1,2,4-trihydroxybenzene, is capable of transitory existence.

  20. High-resolution spectroscopy of Saturn at 3 microns: CH 4, CH 3D, C 2H 2, C 2H 6, PH 3, clouds, and haze

    NASA Astrophysics Data System (ADS)

    Kim, Joo Hyeon; Kim, Sang J.; Geballe, Thomas R.; Kim, Sungsoo S.; Brown, Linda R.

    2006-12-01

    We report observation and analysis of a high-resolution 2.87-3.54 μm spectrum of the southern temperate region of Saturn obtained with NIRSPEC at Keck II. The spectrum reveals absorption and emission lines of five molecular species as well as spectral features of haze particles. The ν+ν band of CH 3D is detected in absorption between 2.87 and 2.92 μm; and we derived from it a mixing ratio approximately consistent with the Infrared Space Observatory result. The ν band of C 2H 2 also is detected in absorption between 2.95 and 3.05 μm; analysis indicates a sudden drop in the C 2H 2 mixing ratio at 15 mbar (130 km above the 1 bar level), probably due to condensation in the low stratosphere. The presence of the ν+ν+ν band of C 2H 6 near 3.07 μm, first reported by Bjoraker et al. [Bjoraker, G.L., Larson, H.P., Fink, U., 1981. Astrophys. J. 248, 856-862], is confirmed, and a C 2H 6 condensation altitude of 10 mbar (140 km) in the low stratosphere is determined. We assign weak emission lines within the 3.3 μm band of CH 4 to the ν band of C 2H 6, and derive a mixing ratio of 9±4×10 for this species. Most of the C 2H 6 3.3 μm line emission arises in the altitude range 460-620 km (at ˜μbar pressure levels), much higher than the 160-370 km range where the 12 μm thermal molecular line emission of this species arises. At 2.87-2.90 μm the major absorber is tropospheric PH 3. The cloud level determined here and at 3.22-3.54 is 390-460 mbar (˜30 km), somewhat higher than found by Kim and Geballe [Kim, S.J., Geballe, T.R., 2005. Icarus 179, 449-458] from analysis of a low resolution spectrum. A broad absorption feature at 2.96 μm, which might be due to NH 3 ice particles in saturnian clouds, is also present. The effect of a haze layer at about 125 km (˜12 mbar level) on the 3.20-3.54 μm spectrum, which was not apparent in the low resolution spectrum, is clearly evident in the high resolution data, and the spectral properties of the haze particles suggest that

  1. Synthesis and Biological Screening of 5-{[(4,6-Disubstituted pyrimidine-2-yl)thio]methyl}-N-phenyl-1,3,4-thiadiazol-2-amines

    PubMed Central

    Azam, M. A.; Kumar, B. R. P.; Shalini, S.; Suresh, B.; Reddy, T. K.; Reddy, C. D.

    2008-01-01

    A number of substituted-α,β-unsaturated carbonyl compounds (1a-i) were prepared by Claisen-Schmidt condensation of substituted acetophenone with selected araldehydes, which on cycloaddition with thiourea furnished 4,6-disubstituted pyrimidine-2-thiols (2a-i). Reaction of (2a-i) with ethyl chloroacetate followed by condensation with hydrazine hydrate yielded 2-[(4,6-disubstituted pyrimidine-2-yl) thio] acetohydrazides (4a-c). Condensation of compounds (4a-c) with phenyl isothiocyanate gave 2-{[(4,6-disubstituted pyrimidine-2-yl) thio] acetyl}-N-phenylhydrazinecarbothioamides (5a-c) which on treatment with concentrated sulphuric acid afforded titled compounds 5-{(4,6-disubstituted pyrimidine-2-yl) thio] methyl}-N-phenyl-1,3,4-thiadiazole-2-amines (6a-c). These compounds have been characterized on the basis of elemental analysis, IR, 1H NMR and MS. Compounds have been evaluated for their anticancer and antioxidant activities. Compounds 2b, 2c and 6b exhibited significant antitumor activity against human breast cancer MCF 7 cell line. However, moderate antioxidant activity was observed with compounds 2c, 2d, 2g and 6b. PMID:21394274

  2. 40 CFR 180.1281 - S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 25 2013-07-01 2013-07-01 false S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the...-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the requirement of a tolerance. An...

  3. 40 CFR 180.1281 - S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 23 2010-07-01 2010-07-01 false S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the...-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the requirement of a tolerance. An...

  4. 40 CFR 180.1281 - S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 25 2012-07-01 2012-07-01 false S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the...-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the requirement of a tolerance. An...

  5. 40 CFR 180.1281 - S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 24 2011-07-01 2011-07-01 false S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the...-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the requirement of a tolerance. An...

  6. Unimolecular reaction mechanisms involving C{sub 3}H{sub 4}, C{sub 4}H{sub 4}, and C{sub 6}H{sub 6} hydrocarbon species

    SciTech Connect

    Melius, C.F.; Miller, J.A.; Evleth, E.M.

    1991-12-31

    The unimolecular rearrangement processes of unsaturated aliphatic hydrocarbons representative of intermediates in rich hydrocarbon flames have been investigated using the quantum chemical BAC-MP4 method. In particular, we have investigated the unimolecular reaction mechanisms involving (1) allene-cyclopropene-propyne rearrangement, (2) vinylacetylene pyrolysis leading to acetylene and diacetylene, and (3) various C{sub 6}H{sub 6} compounds, including 1,5-hexadiyne, 1,2,4,5-hexatetraene, and 1,2-hexadin-5-yne leading to 3,4-dimethylenecyclobutene, fulvene, benzene, 2-ethynyl-1,3-butadiene, and other C{sub 6}H{sub 6} species. Rate constants for various reaction steps give food agreement with available experimental measurements. The reaction mechanisms are also consistent with various deuterium isotope labeling experiments. The results indicate that many different types of reaction mechanisms occur, including concerted pathways involving carbene and vinylidene intermediates and insertion reactions of vinylidenes into C-H bonds and C-C multiple bonds. New decomposition pathways are presented for vinylacetylene pyrolysis, for conversion of 1,2-hexadien-5-yne to fulvene, and for conversion of fulvene to benzene.

  7. Constitutive androstane receptor activation by 2,4,6-triphenyldioxane-1,3 suppresses the expression of the gluconeogenic genes.

    PubMed

    Kachaylo, Ekaterina M; Yarushkin, Andrei A; Pustylnyak, Vladimir O

    2012-03-15

    The constitutive androstane receptor (CAR, NR1I3) has a central role in detoxification processes, regulating the expression of a set of genes involved in metabolism. The dual role of NR1I3 as both a xenosensor and as a regulator of endogenous energy metabolism has recently been accepted. Here, we investigated the mechanism of transcriptional regulation of the glucose metabolising genes phosphoenolpyruvate carboxykinase (PEPCK) and glucose-6-phosphatase (G6Pase) by the cis isomer of 2,4,6-triphenyldioxane-1,3 (cisTPD), a highly effective NR1I3 activator in rat liver. It was shown that expression of the gluconeogenic genes PEPCK and G6Pase was repressed by cisTPD treatment under fasting conditions. Western-blot analysis demonstrated a clear reduction in the intensity of PEPCK and G6Pase immunobands from the livers of cisTPD-treated animals relative to bands from the livers of control animals. Chromatin immunoprecipitation assays demonstrated that cisTPD prevents the binding of FOXO1 to the insulin response sequences in the PEPCK and G6Pase gene promoters in rat liver. Moreover, cisTPD-activated NR1I3 inhibited NR2A1 (HNF-4) transactivation by competing with NR2A1 for binding to the NR2A1-binding element (DR1-site) in the gluconeogenic gene promoters. Thus, our results are consistent with the hypothesis that the cisTPD-activated NR1I3 participates in the regulation of the gluconeogenic genes PEPCK and G6Pase. PMID:22296760

  8. Bis(2-amino-3,5-dibromo-4,6-dimethylpyridinium) hexabromidostannate(IV).

    PubMed

    Al-Far, Rawhi; Ali, Basem Fares

    2007-04-01

    In the title compound, (C(7)H(9)Br(2)N(2))(2)[SnBr(6)], the cations and centrosymmetric anions are stacked in alternating layers that show no significant intermolecular interactions within each stack. Extensive cation...[SnBr(6)](2-) interactions are found, represented by short Br...Br interactions, along with different Br...HN (pyridine and amine) and weaker Br...HCH(2) hydrogen-bonding motifs. PMID:17413213

  9. Synthesis, molecular structure and characterization of allylic derivatives of 6-amino-3-methyl-1,2,4-triazolo[3,4-f][1,2,4]-triazin-8(7H)-one.

    PubMed

    Hwang, Long-Chih; Jane, Shin-Yi; Lai, Hsing-Yi; Tu, Chun-Hsien; Lee, Gene-Hsiang

    2006-01-01

    1-Allyl- (2) and 7-allyl-6-amino-3-methyl-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H)-one (3) were obtained via the 18-crown-6-ether catalyzed room temperature reaction of 6-amino-3-methyl-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H)-one (1) with potassium carbonate and allyl bromide in dry acetone. The structures of these two derivatives were verified by 2D-NMR measurements, including gHSQC and gHMBC measurements. The minor compound 2 may possess aromatic character. A single crystal X-ray diffraction experiment indicated that the major compound 3 crystallizes from dimethyl sulfoxide in the monoclinic space group P2(1)/n and its molecular structure includes an attached dimethylsulfoxide molecule, resulting in the molecular formula C(10)H(16)N(6)O(2)S. Molecular structures of 3 are linked by extensive intermolecular N-H...N hydrogen bonding [graph set C(1)(1)(7)]. 1 Each molecule is attached to the dimethyl sulfoxide oxygen via N-H...O intermolecular hydrogen bonding. The structure is further stabilized by pi-pi stacking interactions. PMID:17962777

  10. A retro-evolution study of CDP-6-deoxy-D-glycero-L-threo-4-hexulose-3-dehydrase (E1) from Yersinia pseudotuberculosis: implications for C-3 deoxygenation in the biosynthesis of 3,6-dideoxyhexoses.

    PubMed

    Wu, Qingquan; Liu, Yung-Nan; Chen, Huawei; Molitor, Erich J; Liu, Hung-wen

    2007-03-27

    CDP-6-deoxy-l-threo-d-glycero-4-hexulose-3-dehydrase (E1), which catalyzes C-3 deoxygenation of CDP-4-keto-6-deoxyglucose in the biosynthesis of 3,6-dideoxyhexoses, shares a modest sequence identity with other B6-dependent enzymes, albeit with two important distinctions. It is a rare example of a B6-dependent enzyme that harbors a [2Fe-2S] cluster, and a highly conserved lysine that serves as an anchor for PLP in most B6-dependent enzymes is replaced by histidine at position 220 in E1. Since alteration of His220 to a lysine residue may produce a putative progenitor of E1, the H220K mutant was constructed and tested for the ability to process the predicted substrate, CDP-4-amino-4,6-dideoxyglucose, using PLP as the coenzyme. Our data showed that H220K-E1 has no dehydrase activity, but can act as a PLP-dependent transaminase. However, the reaction is not catalytic since PLP cannot be regenerated during turnover. Reported herein are the results of this investigation and the implications for the role of His220 in the catalytic mechanism of E1. PMID:17323931

  11. Solvothermal indium fluoride chemistry: Syntheses and crystal structures of K{sub 5}In{sub 3}F{sub 14}, beta-(NH{sub 4}){sub 3}InF{sub 6} and [NH{sub 4}]{sub 3}[C{sub 6}H{sub 21}N{sub 4}]{sub 2}[In{sub 4}F{sub 21}

    SciTech Connect

    Jayasundera, Anil C.A.; Goff, Richard J.; Li Yang; Finch, Adrian A.; Lightfoot, Philip

    2010-02-15

    The solvothermal syntheses and crystal structures of three indium fluorides are presented. K{sub 5}In{sub 3}F{sub 14} (1) and beta-(NH{sub 4}){sub 3}InF{sub 6} (2) are variants on known inorganic structure types chiolite and cryolite, respectively, with the latter exhibiting a complex and apparently novel structural distortion. [NH{sub 4}]{sub 3}[C{sub 6}H{sub 21}N{sub 4}]{sub 2}[In{sub 4}F{sub 21}] (3) represents a new hybrid composition displaying a unique trimeric metal fluoride building unit. - Graphical abstract: Solvothermal synthesis has been used to prepare three indium fluorides, including a novel hybrid material containing a unique [In{sub 3}F{sub 15}] trimer templated by tren.

  12. Probes for narcotic receptor mediated phenomena 49. N-substituted rac-cis-4a-arylalkyl-1,2,3,4,4a,9a-hexahydrobenzofuro[2,3-c]pyridin-6-ols.

    PubMed

    Iyer, Malliga R; Rothman, Richard B; Dersch, Christina M; Jacobson, Arthur E; Rice, Kenner C

    2015-03-01

    Racemic N-substituted -1,2,3,4,4a,9a-hexahydrobenzofuro[2,3-c]pyridin-6-ols containing cis-4a-aralkyl groups were explored as probes for opioid receptors. Specifically cis-4a-phenylpropyl, -phenylbutyl, and-phenylpentyl groups coupled with widely varied substituents on the nitrogen atom were synthesized and their pharmacological profiles at opioid receptors examined. The study yielded compounds with good affinity and moderate to potent antagonist activity at the μ- and δ-opioid receptors, and agonist activity at the κ-opioid receptor. An N-allyl substituent in the C4a phenylpropyl series induced 6-fold higher affinity at δ-than μ-receptors, while an N-CPM substituent in the C4a (CH2)3Ph series led to a compound with high δ-affinity and potent δ-antagonist activity. PMID:25599950

  13. Conjugated Microporous Networks on the Basis of 2,3,5,6-Tetraarylated Diketopyrrolo[3,4-c]pyrrolea

    PubMed Central

    Zhang, Kai; Tieke, Bernd; Vilela, Filipe; Skabara, Peter J

    2011-01-01

    π-Conjugated microporous networks have been prepared from the tetraarylated diketopyrrolo[3,4-c]pyrrole unit as a tetrafunctional building block. The reactions are carried out using microwave-assisted Yamamoto or Sonogashira cross-coupling. Red insoluble powders are obtained, showing intense fluorescence. The polymer networks exhibit a high gas storage capability, with BET surface areas up to about 500 m2 · g−1. PMID:21500301

  14. 5,5'-[(2,4-Dichloro-phen-yl)methyl-ene]bis-(2,2-dimethyl-1,3-dioxane-4,6-dione).

    PubMed

    Zeng, Wu-Lan

    2011-08-01

    The title compound, C(19)H(18)Cl(2)O(8), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 2,4-dichloro-benzaldehyde in ethanol. The two 1,3-dioxane rings exhibit boat conformations. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O and C-H⋯Cl hydrogen bonds, forming chains parallel to the a axis. PMID:22090945

  15. Fluorine-containing heterocycles: synthesis and some reactions of new 3-amino-2-functionalized-6-(2'-thienyl)-4-trifluoromethylthieno [2,3-b]pyridines.

    PubMed

    Abdel-Monem, M I; Mohamed, O S; Bakhite, E A

    2001-01-01

    3-Cyano-6-(2'-thienyl)-4-trifluoromethylpyridine-2(1H)-thione (2) was prepared and reacted with chloroacetone or phenacyl bromide to yield the 2-acetyl or benzoyl-3-amino-6-(2'-thienyl)-4-trifluoromethylthieno[2,3-b]pyridines (3a, b). In contrast, the reaction of 2 with chloroacetamide or its N-aryl derivatives gave the corresponding 2-carbamoylmethyl thiopyridines 4a-c. Upon treatment of these educts with K2CO3 or C2H5ONa in ethanol, they underwent intramolecular Thorpe-Ziegler cyclization to afford 3-amino-2-carbamoyl-6-(2'-thienyl)-4-trifluoromethyl-thieno[2,3-b]pyridine (5a) and its N-aryl analogs 5b, c. Compounds 5a-c underwent some reactions to yield new pyrido[3',2':4,5]thieno[3,2-d]pyrimidines and pyrido[3',2':4,5]thieno[3,2-d][1,2,3] triazines. PMID:11210666

  16. Metabolism of 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine by Mitochondrion-targeted Cytochrome P450 2D6

    PubMed Central

    Bajpai, Prachi; Sangar, Michelle C.; Singh, Shilpee; Tang, Weigang; Bansal, Seema; Chowdhury, Goutam; Cheng, Qian; Fang, Ji-Kang; Martin, Martha V.; Guengerich, F. Peter; Avadhani, Narayan G.

    2013-01-01

    1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) is a neurotoxic side product formed in the chemical synthesis of desmethylprodine opioid analgesic, which induces Parkinson disease. Monoamine oxidase B, present in the mitochondrial outer membrane of glial cells, catalyzes the oxidation of MPTP to the toxic 1-methyl-4-phenylpyridinium ion (MPP+), which then targets the dopaminergic neurons causing neuronal death. Here, we demonstrate that mitochondrion-targeted human cytochrome P450 2D6 (CYP2D6), supported by mitochondrial adrenodoxin and adrenodoxin reductase, can efficiently catalyze the metabolism of MPTP to MPP+, as shown with purified enzymes and also in cells expressing mitochondrial CYP2D6. Neuro-2A cells stably expressing predominantly mitochondrion-targeted CYP2D6 were more sensitive to MPTP-mediated mitochondrial respiratory dysfunction and complex I inhibition than cells expressing predominantly endoplasmic reticulum-targeted CYP2D6. Mitochondrial CYP2D6 expressing Neuro-2A cells produced higher levels of reactive oxygen species and showed abnormal mitochondrial structures. MPTP treatment also induced mitochondrial translocation of an autophagic marker, Parkin, and a mitochondrial fission marker, Drp1, in differentiated neurons expressing mitochondrial CYP2D6. MPTP-mediated toxicity in primary dopaminergic neurons was attenuated by CYP2D6 inhibitor, quinidine, and also partly by monoamine oxidase B inhibitors deprenyl and pargyline. These studies show for the first time that dopaminergic neurons expressing mitochondrial CYP2D6 are fully capable of activating the pro-neurotoxin MPTP and inducing neuronal damage, which is effectively prevented by the CYP2D6 inhibitor quinidine. PMID:23258538

  17. 2,3,5,6-Tetra­methoxy­piperazine-1,4-dicarbaldehyde

    PubMed Central

    Moosavi, Sayed Mojtaba; Taheri, Amir

    2009-01-01

    The asymmetric unit of the title compound, C10H18N2O6, contains two halves of two independent centrosymmetric mol­ecules with almost identical conformations. Weak inter­molecular C—H⋯O hydrogen bonds consolidate the crystal packing. PMID:21577809

  18. 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.

  19. Unidirectional thermal expansion in edge-sharing BO4 tetrahedra contained KZnB3O6.

    PubMed

    Lou, Yanfang; Li, Dandan; Li, Zhilin; Jin, Shifeng; Chen, Xiaolong

    2015-01-01

    Borates are among a class of compounds that exhibit rich structural diversity and find wide applications. The formation of edge-sharing (es-) BO4 tetrahedra is extremely unfavored according to Pauling's third and fourth rules. However, as the first and the only es-borate obtained under ambient pressure, es-KZnB3O6 shows an unexpected high thermal stability up to its melting point. The origin of this extraordinary stability is still unclear. Here, we report a novel property in KZnB3O6: unidirectional thermal expansion, which plays a role in preserving es-BO4 from disassociation at elevated temperatures. It is found that this unusual thermal behavior originates from cooperative rotations of rigid groups B6O12 and Zn2O6, driven by anharmonic thermal vibrations of K atoms. Furthermore, a detailed calculation of phonon dispersion in association with this unidirectional expansion predicts the melting initiates with the breakage of the link between BO3 and es-BO4. These findings will broaden our knowledge of the relationship between structure and property and may find applications in future. PMID:26047175

  20. Unidirectional thermal expansion in edge-sharing BO4 tetrahedra contained KZnB3O6

    PubMed Central

    Lou, Yanfang; Li, Dandan; Li, Zhilin; Jin, Shifeng; Chen, Xiaolong

    2015-01-01

    Borates are among a class of compounds that exhibit rich structural diversity and find wide applications. The formation of edge-sharing (es-) BO4 tetrahedra is extremely unfavored according to Pauling’s third and fourth rules. However, as the first and the only es-borate obtained under ambient pressure, es-KZnB3O6 shows an unexpected high thermal stability up to its melting point. The origin of this extraordinary stability is still unclear. Here, we report a novel property in KZnB3O6: unidirectional thermal expansion, which plays a role in preserving es-BO4 from disassociation at elevated temperatures. It is found that this unusual thermal behavior originates from cooperative rotations of rigid groups B6O12 and Zn2O6, driven by anharmonic thermal vibrations of K atoms. Furthermore, a detailed calculation of phonon dispersion in association with this unidirectional expansion predicts the melting initiates with the breakage of the link between BO3 and es-BO4. These findings will broaden our knowledge of the relationship between structure and property and may find applications in future. PMID:26047175

  1. Unidirectional thermal expansion in edge-sharing BO4 tetrahedra contained KZnB3O6

    NASA Astrophysics Data System (ADS)

    Lou, Yanfang; Li, Dandan; Li, Zhilin; Jin, Shifeng; Chen, Xiaolong

    2015-06-01

    Borates are among a class of compounds that exhibit rich structural diversity and find wide applications. The formation of edge-sharing (es-) BO4 tetrahedra is extremely unfavored according to Pauling’s third and fourth rules. However, as the first and the only es-borate obtained under ambient pressure, es-KZnB3O6 shows an unexpected high thermal stability up to its melting point. The origin of this extraordinary stability is still unclear. Here, we report a novel property in KZnB3O6: unidirectional thermal expansion, which plays a role in preserving es-BO4 from disassociation at elevated temperatures. It is found that this unusual thermal behavior originates from cooperative rotations of rigid groups B6O12 and Zn2O6, driven by anharmonic thermal vibrations of K atoms. Furthermore, a detailed calculation of phonon dispersion in association with this unidirectional expansion predicts the melting initiates with the breakage of the link between BO3 and es-BO4. These findings will broaden our knowledge of the relationship between structure and property and may find applications in future.

  2. 3D surface topography study of the biofunctionalized nanocrystalline Ti-6Zr-4Nb/Ca-P

    SciTech Connect

    Jakubowicz, J.; Adamek, G.; Jurczyk, M.U.; Jurczyk, M.

    2012-08-15

    In this work surface of the sintered Ti-6Zr-4Nb nanocrystalline alloy was electrochemically biofunctionalized. The porous surface was produced by anodic oxidation in 1 M H{sub 3}PO{sub 4} + 2%HF electrolyte at 10 V for 30 min. Next the calcium-phosphate (Ca-P) layer was deposited, onto the formed porous surface, using cathodic potential - 5 V kept for 60 min in 0.042 M Ca(NO{sub 3}){sub 2} + 0.025 M (NH{sub 4}){sub 2}HPO{sub 4} + 0.1 M HCl electrolyte. The deposited Ca-P layer anchored in the pores. The biofunctionalized surface was studied by XRD, SEM and EDS. In vitro tests culture of normal human osteoblast (NHOst) cells showed very good cells proliferation, colonization and multilayering. Using optical profiler, roughness and hybrid 3D surface topography parameters were estimated. Correlation between surface composition, morphology, roughness and biocompatibility results was done. It has been shown by us that surface with appropriate chemical composition and topography, after combined electrochemical anodic and cathodic surface treatment, supports osteoblast adhesion and proliferation. 3D topography measurements using optical profiler play a key role in the biomaterials surface analysis. - Highlights: Black-Right-Pointing-Pointer Nanocrystalline Ti-6Zr-4Nb/Ca-P material was produced for hard tissue implant applications. Black-Right-Pointing-Pointer Calcium-phosphate results in surface biofunctionalization. Black-Right-Pointing-Pointer The biofunctionalized surface shows good in-vitro behavior.

  3. Arabidopsis inositol 1,3,4-trisphosphate 5/6 kinase 2 is required for seed coat development.

    PubMed

    Tang, Yong; Tan, Shutang; Xue, Hongwei

    2013-07-01

    Inositol 1,3,4-trisphosphate 5/6 kinase (ITPK) phosphorylates inositol 1,3,4-trisphosphate to form inositol 1,3,4,5-tetrakisphosphate and inositol 1,3,4,6-tetrakisphosphate which can be finally transferred to inositol hexaphosphate (IP₆) and play important roles during plant growth and development. There are 4 putative ITPK members in Arabidopsis. Expression pattern analysis showed that ITPK2 is constitutively expressed in various tissues. A T-DNA knockout mutant of ITPK2 was identified and scanning electron microscopy (SEM) analysis showed that the epidermis structure of seed coat was irregularly formed in seeds of itpk2-1 mutant, resulting in the increased permeability of seed coat to tetrazolium salts. Further analysis by gas chromatography coupled with mass spectrometry of lipid polyester monomers in cell wall confirmed a dramatic decrease in composition of suberin and cutin, which relate to the permeability of seed coat and the formation of which is accompanied with seed coat development. These results indicate that ITPK2 plays an essential role in seed coat development and lipid polyester barrier formation. PMID:23595027

  4. The synthesis and structure of gemini QASs of 1,4:3,6-dianhydro-L-iditol

    NASA Astrophysics Data System (ADS)

    Sikora, Karol; Nowacki, Andrzej; Sikorski, Artur; Dmochowska, Barbara

    2015-12-01

    New, efficient, straightforward method of synthesizing quaternary diammonium salts of 1,4:3,6-dianhydro-L-iditol have been developed. This paper presents the synthesis and structural analysis of diammonium (gemini) salts, including their X-ray diffraction analysis, wherein the linking structure of nitrogen atoms consists of two fused furanoid rings. 1,4:3,6-dianhydro-2,5-di-O-triflyl-D-mannitol and four tertiary amines, i.e., 4-(N,N-dimethylamino)pyridine (DMAP), pyridine, trimethylamine and N,N-dimethyloctylamine, were used for the synthesis. All the syntheses were carried out under mild conditions by the direct nucleophilic displacement of the O-triflil group by the amine. Walden inversion of configuration at C2 and C5 atoms has occurred during the reaction, giving products with L-ido configuration. Furthermore, NMR and X-ray conformational analysis of 1,4:3,6-dianhydrohexitol residue was done. In most cases furanoid rings adopt the twisted conformation both in the crystal and in solution.

  5. Novel 3,4-methylenedioxyde-6-X-benzaldehyde-thiosemicarbazones: Synthesis and antileishmanial effects against Leishmania amazonensis.

    PubMed

    de Melos, Jorge Luiz R; Torres-Santos, Eduardo Caio; Faiões, Viviane dos S; Del Cistia, Catarina de Nigris; Sant'Anna, Carlos Maurício R; Rodrigues-Santos, Cláudio Eduardo; Echevarria, Aurea

    2015-10-20

    A series of eleven 3,4-methylenedioxyde-6-X-benzaldehyde-thiosemicarbazones (16-27) was synthesised as part of a study to search for potential new drugs with a leishmanicidal effect. The thiosemicarbazones, ten of which are new compounds, were prepared in good yields (85-98%) by the reaction of 3,4-methylenedioxyde-6-benzaldehydes (6-X-piperonal), previously synthesised for this work by several methodologies, and thiosemicarbazide in ethanol with a few drops of H2SO4. These compounds were evaluated against Leishmania amazonensis promastigotes, and derivatives where X = I (22) and X = CN (23) moieties showed impressive results, having IC₅₀ = 20.74 μM and 16.40 μM, respectively. The intracellular amastigotes assays showed IC₅₀ = 22.00 μM (22) and 17.00 μM (23), and selectivity index >5.7 and >7.4, respectively, with a lower toxicity compared to pentamidine (positive control, SI = 4.5). The results obtained from the preliminary QSAR study indicated the hydrophobicity (log P) as a fundamental parameter for the 2D-QSAR linear model. A molecular docking study demonstrated that both compounds interact with flavin mononucleotide (FMN), important binding site of NO synthase. PMID:26375353

  6. Theoretical temperature-dependent branching ratios and laser thresholds of the 3F4 to 3H6 levels of Tm(3+) in ten garnets

    NASA Technical Reports Server (NTRS)

    Filer, Elizabeth D.; Barnes, Norman P.; Morrison, Clyde A.

    1991-01-01

    The calculated energy levels, the branching ratios, and the estimated thresholds for thulium operating on the 3F4 to 3H6 transitions are reported. Garnet materials with the general formula A3B2C3O12 are evaluated. Calculations are performed for the A side under the assumption of D2 symmetry. X-ray data available in the literature are used to evaluate the crystal-field components, A sub nm. Even-n components are employed to calculate the crystal-field splittings within the manifold. Thermal occupation factors are determined in a straightforward manner using a Boltzmann distribution for the respective manifolds. Odd-n components are applied to calculate the transition probabilities for electric field transitions. It is determined that the magnetic dipole contributions to the transition probability are comparable to the electric dipole contributions in some cases. Thresholds as a function of the density of thulium atoms are calculated.

  7. Cognitive Efficacy (SIB) of 13.3 Versus 4.6 mg/24 h Rivastigmine Patch in Severe Alzheimer's Disease.

    PubMed

    Isaacson, Richard S; Ferris, Steven; Velting, Drew M; Meng, Xiangyi

    2016-05-01

    Severe Impairment Battery (SIB) data from the 24-week, randomized, double-blind ACTivities of daily living and cognitION (ACTION) study suggest that patients with severe Alzheimer's disease (AD) benefit from treatment with 13.3 versus 4.6 mg/24 h rivastigmine patch. The objective of this retrospective analysis was to further examine the cognitive efficacy of 13.3 versus 4.6 mg/24 h rivastigmine patch on individual SIB items, and SIB domains derived using factor analysis of these items. Change from baseline at Week 24 on 9 new factor-defined domains and individual items was calculated and compared using effect sizes (Cohen's d). Numerically less decline was observed with 13.3 versus 4.6 mg/24 h patch on all domains and the majority of individual items. Largest least squares mean treatment differences were observed on "visuospatial reasoning," "object naming," "recognition," "design copying," "social agency," "ideational praxis," and "comprehension" domains. These findings suggest 13.3 mg/24 h rivastigmine patch demonstrates broad cognitive efficacy across a range of SIB items and domains in patients with severe AD. PMID:26371345

  8. 6-Methyl 3-chromonyl 2,4-thiazolidinedione/2,4-imidazolidinedione/2-thioxo-imidazolidine-4-one compounds: novel scavengers of reactive oxygen species.

    PubMed

    Berczyński, Paweł; Duchnik, Ewa; Kruk, Irena; Piechowska, Teresa; Aboul-Enein, Hassan Y; Bozdağ-Dündar, Oya; Ceylan-Unlusoy, Meltem

    2014-06-01

    The benefits of antioxidants on human health are usually ascribed to their potential ability to remove reactive oxygen species providing protection against oxidative stress. In this paper the free radicals scavenging activities of nine 6-methyl 3-chromonyl derivatives (CMs) were evaluated for the first time by the chemiluminescence, electron paramagnetic resonance, spin trapping and 2,2-diphenyl-1-picrylhydrazyl (DPPH(•)) methods. The total antioxidant capacity was also measured using a ferric-ferrozine reagent. Compounds having a hydrogen atom at the N3-position of the β-ring were effective in quenching CL resulted from the KO2 /18-crown-6-ether system (a source of superoxide anion radical, O2•¯) in a dose-dependent manner over the range of 0.05-1 mmol/L [IC50 ranged from 0.353 (0.04) to 0.668 (0.05) mmol/L]. The examined compounds exhibited a significant scavenging effect towards hydroxyl radicals (HO(•) HO(•)), produced by the Fenton reaction, and this ranged from 24.0% to 61.0%, at the concentration of 2.5 mmol/L. Furthermore, the compounds examined were also found to inhibit DPPH(•) and this ranged from 51.9% to 97.4% at the same concentration. In addition, the use of the total antioxidant capacity assay confirmed that CM compounds are able to act as reductants. According to the present study, CM compounds showed effective in vitro free radical scavenging activity and may be considered as potential therapeutics to control diseases of oxidative stress-related etiology. PMID:23843284

  9. Transfer between the cesium 62P1/2 and 62P3/2 levels induced by collisions with H2, HD, D2, CH4, C2H6, CF4, and C2F6

    NASA Astrophysics Data System (ADS)

    Pitz, Greg A.; Fox, Charles D.; Perram, Glen P.

    2011-09-01

    The cross sections of spin-orbit energy exchange between the cesium 62P1/2↔62P3/2 states induced by collisions with N2, H2, HD, D2, CH4, C2H6, CF4, and C2F6 were obtained for pressures less than 100 Torr at room temperature by means of steady-state laser-induced fluorescence techniques. The spin-orbit energy exchange rate with N2, H2, HD, D2, CH4, C2H6, CF4, and C2F6, have been measured as σ21(62P3/2→62P1/2)= 16.3, 34.1, 30.0, 22.7, 21.4, 65.6, 64.8, and 137 Å2 and σ12(62P1/2→62P3/2)= 1.8, 4.4, 4.1, 3.0, 2.9, 13.3, 9.7, and 16.3 Å2, respectively. Correlations of the spin-orbit transfer probabilities with rotational-energy defect and vibrational-energy defect have been shown.

  10. Compositional and Structural Versatility in an Unusual Family of anti-Perovskite Fluorides: [Cu(H2O)4]3[(MF6)(M'F6)].

    PubMed

    Felder, Justin B; Yeon, Jeongho; Smith, Mark D; Zur Loye, Hans-Conrad

    2016-07-18

    A series of six anti-perovskite fluorides of the type [Cu(H2O)4]3(M1-xM'xF6)2 (where M and M' = V, Cr, Mn, Fe as well as M = Fe and M' = V and Cr) was synthesized as high-quality single crystals via a mild hydrothermal route. These materials belong to a class of perovskite-based structures in which the anions and cations of the regular ABX3 perovskite structure have exchanged positions. Two complex anions, MF6(3-) and M'F6(3-), occupy the normal A and B cation positions, while three complex cations, [Cu(H2O)4](2+), occupy the normally anionic X positions. As in the ABX3 compositions, the A and B positions can be occupied by different complex anions, allowing for the preparation of a wide range of compositions. Magnetic property measurements were performed on all six phases, and complex magnetic behavior was observed at low temperatures in the Mn, Fe, and bimetallic Fe/V and Fe/Cr phases. PMID:27367900

  11. Experimental investigations of material models for Ti-6A1-4V and 2024-T3

    SciTech Connect

    Leseur, D

    1999-05-03

    This report describes studies of the deformation and failure behavior of Ti-6Al-4V and 2024-T3 aluminum. Data was obtained at high strain rates and large strains using the split Hopkinson pressure bar technique. This information, plus additional data from the literature, was used to critically evaluate the ability of the Johnson Cook material model to represent the deformation and failure response of Ti-6AMV and 2024-T3 under conditions relevant to simulations of engine containment and the influence of uncontained engine debris on aircraft structures. This model is being used in the DYNA3D finite element code, which is being developed/validated for evaluating aircraft/engine designs relative to the federal airworthiness standards and for improving mitigation/containment technology. The results of the experimental work reported here were used to define a new set of material constants for the strength component of the Johnson Cook model for Ti-6Al-4V and 2024-T3. The capabilities and limitations of the model are reviewed. The model can accurately represent the stress-strain response of the materials. The major concern with the Johnson Cook material model is its ability to accurately represent the stress - strain rate response at strain rates greater than 10{sup 3}-10{sup 4} s{sup {minus}1}. Additional work is also needed to adequately account for failure via shear localization, which was the dominant failure mode at high strain rates in both materials. Failure modeling in both Ti-6Al-N and 2024-T3 will be considered further in future reports.

  12. Microstructural evolution on crystallizing the glassy phase in a 6 weight percent Y2O3-Si3N4 ceramic

    NASA Technical Reports Server (NTRS)

    Lee, W. E.; Drummond, C. H., III; Hilmas, G. E.; Kiser, J. D.; Sanders, W. A.

    1988-01-01

    X-ray diffraction and analytical electron microscopy have been used to study the crystallization of the grain-boundary glass in a 6 wt pct Y2O3-Si3N4 ceramic. Upon crystallization, high densities of dislocations formed in the Si3N4 grains and remained after 5 h at temperature. However, prolonged holds at the crystallization temperature effectively annealed out the dislocations. Other features present in the microstructure are characterized.

  13. Failure Modeling of Titanium-6Al-4V and 2024-T3 Aluminum with the Johnson-Cook Material Model

    SciTech Connect

    Kay, G

    2002-09-16

    A validated Johnson-Cook model could be employed to perform simulations that conform to FAA standards for evaluating aircraft and engine designs for airworthiness and containment considerations. A previous LLNL report [1] described the motivation for using the Johnson-Cook material model in simulations involving engine containment and the effect of uncontained engine debris on aircraft structures. In that report, experimental studies of the deformation and failure behavior of Ti-6Al-4V and 2024-T3 aluminum at high strain rates and large strains were conducted. The report also describes the generation of material constants for the Johnson-Cook strength model. This report describes the determination and validation of parameters for Ti-6Al-4V and 2024-T3 aluminum that can be used in the failure portion of the Johnson-Cook material.

  14. The thermodynamic properties of 4,5,9,10-tetrahydropyrene and 1,2,3,6,7,8-hexahydropyrene

    SciTech Connect

    Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K.; Steele, W.V.

    1992-12-01

    Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for 4,5,9,10-tetrahydropyrene and 1,2,3,6,7,8-hexahydropyrene. Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, vibrating-tube densitometry, comparative ebulliometry, inclined-piston gauge manometry, and differential-scanning calorimetry (d.s.c.). Critical properties were estimated for both materials based on the measurement results. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gases for selected temperatures between 380 K and 700 K. The property-measurement results reported here for 4,5,9,10-tetrahydropyrene and 1,2,3,6,7,8-hexahydropyrene are the first for these important intermediates in the pyrene/H{sub 2} hydrogenation reaction network.

  15. Near-achromatic retardance behavior of HN22 Polaroid 3.6 to 5.4 um

    NASA Astrophysics Data System (ADS)

    Lompado, Arthur; Sornsin, Elizabeth A.; Chipman, Russell A.

    1997-10-01

    Polaroid HN22, a popular sheet polarizer, has been measured to be a nearly half wave retarder in the 3.6 to 5.4 micrometers spectral band with a transmittance of approximately 20 percent. The exact retardance value may be tuned to the range of 60 degrees - 260 degrees by tilting the HN22 with respect to the incident beam. The material's polarizing effects have been shown to be minimal in this waveband. Its availability, relatively large available aperture, large filed of view, and low cost make HN22 an excellent candidate for use as an IR retarder for systems operating from 3.6 to 5.4 micrometers . As such, HN22 may be used for rotating the plane of polarization of an incident linearly polarized beam as well as to convert between circular polarization states.

  16. Novel 4π Detection System for the Measurement of the 6Li(n,α)3H Reaction Cross Section

    NASA Astrophysics Data System (ADS)

    Giorginis, Georgios; Bencardino, Raffaele

    2011-12-01

    A dedicated one-dimensional Time Projection Chamber (1D-TPC) was designed and produced at IRMM to determine the 6Li(n,α)3H cross section in the 0.4-2.8 MeV energy range, aiming at 5% accuracy. The basic TPC components were a twin gridded ionisation chamber (GIC) with interwired electrodes and fast digitisation of the anode and cathode signals. The energy of both reaction products emitted from a thin 6LiF sample at the common TPC cathode was measured. A Kr(97%)CO2(3%) mixture was used as the detector gas at a pressure up to 3.5 bar. A 238U sample mounted on the cathode of an ionisation chamber without grid was used as the neutron flux monitor. Special care was taken to reduce the experimental sources of uncertainty. The beam-monitor 238U sample was characterised at IRMM by low-geometry α-counting with an accuracy of 0.1%. A 6Li sample was produced at IRMM by vacuum evaporation of 6LiF onto transparent aluminium backing. The number of 6Li atoms will be measured via Thermal Neutron Depth Profiling with an expected accuracy of 2% with respect to an IRMM Standard Reference Material. First test measurements were performed using a monoenergetic neutron beam produced by the T(p,n)3He reaction at the IRMM 7 MV Van de Graaff accelerator. The experimental method and preliminary results are presented.

  17. Synthesis and photophysical properties of the 2-(3-(2-Alkyl-6,8-diaryl-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)propyl)-6,8-diarylquinazolin-4(3H)-ones.

    PubMed

    Mmonwa, Mmakwena M; Mphahlele, Malose J; El-Hendawy, Morad M; El-Nahas, Ahmed M; Koga, Nobuaki

    2014-01-01

    Iodine-catalyzed condensation of 2-amino-3,5-dibromobenzamide with cyclohexane-1,3-dione derivatives in refluxing toluene afforded the corresponding bisquinazolinones. Suzuki-Miyaura cross-coupling of the latter with arylboronic acids afforded tetraarylbisquinazolinones. The electronic absorption and emission properties of these tetraarylbisquinazolinones were measured in dimethylsulfoxide (DMSO) and acetic acid by means of UV-Vis and fluorescence spectroscopic techniques in conjunction with quantum chemical methods to understand the influence of substituents on intramolecular charge transfer (ICT). PMID:25006782

  18. 40 CFR 721.8950 - Chromate(3-), bis[3-[[6-amino-1,4-dihydro-2-[[[4-[(2-hydroxy-1-naphthalenyl)azo] phenyl]sulfonyl...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Chromate(3-), bis phenyl]sulfonyl... Significant New Uses for Specific Chemical Substances § 721.8950 Chromate(3-), bis phenyl]sulfonyl]amino]-4... substance identified as chromate(3-), bis...

  19. 40 CFR 721.8950 - Chromate(3-), bis[3-[[6-amino-1,4-dihydro-2-[[[4-[(2-hydroxy-1-naphthalenyl)azo] phenyl]sulfonyl...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Chromate(3-), bis phenyl]sulfonyl... Significant New Uses for Specific Chemical Substances § 721.8950 Chromate(3-), bis phenyl]sulfonyl]amino]-4... substance identified as chromate(3-), bis...

  20. 40 CFR 721.8950 - Chromate(3-), bis[3-[[6-amino-1,4-dihydro-2-[[[4-[(2-hydroxy-1-naphthalenyl)azo] phenyl]sulfonyl...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Chromate(3-), bis phenyl]sulfonyl... Significant New Uses for Specific Chemical Substances § 721.8950 Chromate(3-), bis phenyl]sulfonyl]amino]-4... substance identified as chromate(3-), bis...

  1. 6-Ethynylthieno[3,2-d]- and 6-ethynylthieno[2,3-d]pyrimidin-4-anilines as tunable covalent modifiers of ErbB kinases

    SciTech Connect

    Wood, Edgar R.; Shewchuk, Lisa M.; Ellis, Byron; Brignola, Perry; Brashear, Ronald L.; Caferro, Thomas R.; Dickerson, Scott H.; Dickson, Hamilton D.; Donaldson, Kelly H.; Gaul, Michael; Griffin, Robert J.; Hassell, Anne M.; Keith, Barry; Mullin, Robert; Petrov, Kimberly G.; Reno, Michael J.; Rusnak, David W.; Tadepalli, Sarva M.; Ulrich, John C.; Wagner, Craig D.; Vanderwall, Dana E.; Waterson, Alex G.; Williams, Jon D.; White, Wendy L.; Uehlinge, David E.

    2008-06-30

    Analysis of the x-ray crystal structure of mono-substituted acetylenic thienopyrimidine 6 complexed with the ErbB family enzyme ErbB-4 revealed a covalent bond between the terminal carbon of the acetylene moiety and the sulfhydryl group of Cys-803 at the solvent interface. The identification of this covalent adduct suggested that acetylenic thienopyrimidine 6 and related analogs might also be capable of forming an analogous covalent adduct with EGFR, which has a conserved cysteine (797) near the ATP binding pocket. To test this hypothesis, we treated a truncated, catalytically competent form of EGFR (678-1020) with a structurally related propargylic amine (8). An investigation of the resulting complex by mass spectrometry revealed the formation of a covalent complex of thienopyrimidine 8 with Cys-797 of EGFR. This finding enabled us to readily assess the irreversibility of various inhibitors and also facilitated a structure-activity relationship understanding of the covalent modifying potential and biological activity of a series of acetylenic thienopyrimidine compounds with potent antitumor activity. Several ErbB family enzyme and cell potent 6-ethynyl thienopyrimidine kinase inhibitors were found to form covalent adducts with EGFR.

  2. 2,2-Dimethyl-5-(2-nitro-benzyl-idene)-1,3-dioxane-4,6-dione.

    PubMed

    García-Álvarez, Fernando; Romero, Nancy; Lobato-García, Carlos E; Terán, Joel L; Mendoza, Angel

    2013-01-01

    The asymmetric unit of the title compound, C13H11NO6, contains two mol-ecules in both of which the six-membered 1,3-dioxane-4,6-dione ring shows a screw-boat conformation. The dihedral angles between the best planes through the six-membered rings are 47.8 (2) and 49.8 (2)°. In the crystal, C-H⋯O inter-actions link the mol-ecules, building a supramolecular sheet parallel to the c axis. PMID:23476434

  3. Spectroscopy and calculations for 4f(N) → 4f(N-1)5d transitions of lanthanide ions in K3YF6.

    PubMed

    Ma, Chong-Geng; Brik, Mikhail G; Ryba-Romanowski, Witold; Swart, Hendrik C; Gusowski, Marek A

    2012-09-13

    In the present work, we report on the combined experimental and theoretical studies of the 4f-5d spectra of Ce(3+), Pr(3+), Nd(3+), Eu(3+), Gd(3+), Tb(3+), Dy(3+), and Er(3+) ions in a newly synthesized K3YF6 matrix. The low temperature experimental 4f-5d excitation spectra have been analyzed and compared with the results of the energy-level and intensity calculations. For this theoretical analysis, the extended phenomenological crystal-field model for the 4f(N-1)5d configuration (i.e., the extended f-shell programs, developed by Prof. M. F. Reid) and exchange charge model (developed by Prof. B. Z. Malkin) have been used together to estimate the crystal field parameters and implement the spectral simulations. On the basis of the results of the performed theoretical analysis, we suggest the most probable positions occupied by optically active ions. Although the spectra of only eight lanthanide ions have been studied, the Hamiltonian parameters of the 4f(N-1)5d configuration have been evaluated for the whole lanthanide series and reported here for the first time, to give a complete and unified description of the spectroscopic properties of the trivalent rare earth ions in the chosen host. In addition to the studies of the 4f-5d transitions, various possible competitive excitation channels overlapping with 4f-5d ones have also been discussed, where a theoretical scheme giving rudiments to understand 4f-6s spectra are proposed for the first time. An excellent agreement between the calculated and measured excitation spectra shapes confirms validity of the performed analysis. The obtained parameters of the crystal field Hamiltonians for different ions and various electron configurations can be used in a straightforward way to generate the energy level positions and calculate the particular transition intensities for any rare earth ion in any particular spectral region. With the aid of the obtained parameters, the positions of the lowest energy levels of the 4f(N), 4f(N-1

  4. Increased radiative lifetime of Tm{sup 3+}:{sup 3}F{sub 4} → {sup 3}H{sub 6} transition in oxyfluoride tellurite glasses

    SciTech Connect

    Ma, Yaoyao; Wang, Xin; Zhang, Liyan; Huang, Feifei; Hu, Lili

    2015-04-15

    Highlights: • We prepare Tm{sup 3+}-doped tellurite-zinc glasses with F{sup −} substitution. • Thermal stability becomes better with increasing F{sup −} in present glasses. • Tm{sup 3+} 1.8 μm radiative lifetime increases with F{sup −} concentration. • The origin of the increased lifetime has been discussed. - Abstract: The 1.8 μm emission properties of Tm{sup 3+}-doped zinc tellurite glasses modified by the substitution of ZnF{sub 2} are investigated in this paper. The thermal stability, Raman and phonon sideband spectra, transmission and absorption spectra, emission spectra and decay curves are discussed. It is found that substitution of fluoride ions into the zinc tellurite matrix produces dramatic increase in the emission lifetime of Tm{sup 3+} 1.8 μm emission. Absorption, Raman and phonon sideband spectra are used to estimate the local structure of Tm{sup 3+} ions. These analyses indicate structural change around Tm{sup 3+} ions caused by substitution of fluoride ions monitors the increased intrinsic radiative lifetimes. An increase in the measured radiative lifetimes of the Tm{sup 3+}:{sup 3}F{sub 4} → {sup 3}H{sub 6} transition is observed. The origin has been discussed and the reduction of OH{sup −} absorption, decrease of maximum phonon energy and phonon density are considered to be dominant in all of the nonradiative relaxations.

  5. 2,6-Diphenylthiazolo[3,2-b][1,2,4]triazoles as telomeric G-quadruplex stabilizers.

    PubMed

    El Bakali, Jamal; Klupsch, Frédérique; Guédin, Aurore; Brassart, Bertrand; Fontaine, Gaëlle; Farce, Amaury; Roussel, Pascal; Houssin, Raymond; Bernier, Jean-Luc; Chavatte, Philippe; Mergny, Jean-Louis; Riou, Jean-François; Hénichart, Jean-Pierre

    2009-07-01

    The design and synthesis of 2,6-diphenylthiazolo[3,2-b][1,2,4]triazoles characterized by a large aromatic building block bearing cationic side chains are reported. These molecules are evaluated as telomeric G-quadruplex stabilizers and for their selectivity towards duplex DNA by competition experiments. Two compounds (14a, 19) were found active with high selectivity for telomeric G-quadruplex over duplex DNA. PMID:19473838

  6. 3.6 and 4.5 m 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.

  7. Effect of cation substitution on structural transition: synthesis, characterization and theoretical studies of NaCa4B3O9, NaCaBO3, NaSrBO3 and Li4CaB2O6.

    PubMed

    Yang, Yun; Su, Xin; Pan, Shilie; Yang, Zhihua

    2015-10-21

    Single crystals of NaCa4B3O9, NaCaBO3, NaSrBO3 and Li4CaB2O6 have been successfully synthesized through conventional high-temperature solid-state reactions. They are structurally characterized by single crystal X-ray diffraction and exhibit three-dimensional crystal structures consisting of isolated planar BO3 as fundamental building blocks. Interestingly, for the centrosymmetric crystal structure of NaCaBO3 (Na3Ca3B3O9), as 2/3 of the Na(+) ions are substituted by Ca(2+) ions, NaCa4B3O9 is obtained and crystallizes in the noncentrosymmetric space group Ama2 (crystal class mm2). A second harmonic generation (SHG) test of the title compound by the Kurtz-Perry method shows that NaCa4B3O9 can be phase matchable with an effective SHG coefficient approximately one-half that of KH2PO4 (KDP). Studies of their optical properties as well as band structure calculations based on density functional theory methods have been also performed. NaCa4B3O9 possesses a moderate birefringence of about 0.05 at 1064 nm. To explain the difference in optical nonlinearity we compared the electronic structures of NaCa4B3O9, KCa4B3O9 and KSr4B3O9 crystals, in particular at the bottom of the conduction band (CB) and the top of the valence band (VB), since they are known to play a primary role in SHG. These electronic structures are responsible for the optical-nonlinearity of NaCa4B3O9, KCa4B3O9 and KSr4B3O9 crystals. PMID:26387438

  8. 30/20 GHz and 6/4 GHz band transponder development for communications satellite CS-3

    NASA Astrophysics Data System (ADS)

    Tanaka, Masayoshi; Nakamura, Makoto; Okamoto, Teruki; Kumazawa, Hiroyuki

    The next phase communications satellite CS-3 will be launched in 1988 as a successor to CS-2. The CS-3 is composed of two 6/4 GHz band and ten 30/20 GHz band transponders and its mission life is seven years. This paper describes the newly developed CS-3 transponder, especially a 4 GHz band 7 watt GaAs FET amplifier, Ka-band frequency single-conversion, a 30 GHz band low noise amplifier, and a 20 GHz band 10 watt TWTA. The introduction of these new technologies contributes significantly to reducing the CS-3 transponder weight and size, and to improving performance characteristics and insuring a long life.

  9. Critical behavior and magnetic relaxation dynamics of Nd0.4Sr0.6MnO3 nanoparticles

    NASA Astrophysics Data System (ADS)

    Kundu, S.; Nath, T. K.

    2013-07-01

    Detailed DC and AC magnetic properties of chemically synthesized Nd0.4Sr0.6MnO3 with different particle size (down to 27 nm) have been studied in details. We have found ferromagnetic state in the nanoparticles, whereas the bulk Nd0.4Sr0.6MnO3 is known to be an A-type antiferromagnet. A Griffiths-like phase has also been identified in the nanoparticles. Further, critical behaviour of the nanoparticles has been studied around the second-order ferromagnetic-paramagnetic transition region (|(T-T C)/T C| ⩽ 0.04) in terms of modified Arrott plot, Kouvel-Fisher plot and critical isotherm analysis. The estimated critical exponents (β, γ, δ) are quite different from those predicted according to three-dimensional mean-field, Heisenberg and Ising models. This signifies a quite unusual nature of the size-induced ferromagnetic state in Nd0.4Sr0.6MnO3. The nanoparticles are found to be interacting and do not behave like ideal superparamagnet. Interestingly, we find spin glass like slow relaxation of magnetization, aging and memory effect in the nanometric samples. These phenomena have been attributed to very broad distribution of relaxation time as well as to inter-particle interaction. Experimentally, we have found out that the dynamics of the nanoparticle systems can be best described by hierarchical model of spin glasses.

  10. Similar K@Au10Sn10 Polyhedra in the Markedly Different Structures of KAu4Sn6 and KAu3Sn3. Syntheses and Characterization

    SciTech Connect

    Li, B.; Corbett, J.

    2008-03-18

    These compounds were synthesized by high-temperature reactions of the elements in welded Ta tubes and characterized by X-ray diffraction methods and linear muffin-tin orbital (LMTO) calculations. AAu{sub 4}Sn{sub 6} (A = K, Rb) have a new structural type (Fddd, Z = 8), and KAu{sub 3}Sn{sub 3} (Pmmn, Z = 2) is isostructural with SrAu{sub 3}In{sub 3}. Both orthorhombic structures contain similar condensed K{at}Au{sub 10}Sn{sub 10} polyhedral building blocks, which can be described as overall 6-8-6 arrangements of planar rings or, alternatively, as hexagonal prisms centered by K and augmented about the waists by 8-rings of Au and Sn. However, the 3D Au-Sn networks differ appreciably in both composition and the modes of condensation. In KAu{sub 3}Sn{sub 3}, the prisms stack by sharing both hexagonal faces with like neighbors along a, whereas those in KAu{sub 4}Sn{sub 6} condense in a complex zigzag network. Compared with related indium systems, the structure change from KAu{sub 4}In{sub 6} (P{sub 6}m2, Z = 1) to KAu{sub 4}Sn{sub 6} apparently illustrates the effect of complex factors such as atom size and valence electron counts on structure, whereas the SrAu{sub 3}In{sub 3} and KAu{sub 3}Sn{sub 3} pair are isotypic. Both compounds are Pauli-paramagnetic and inert to water at room temperature for several days. Tight-binding electronic structure (LMTO) calculations emphasize the dominance and strength of the heteroatomic Au-Sn bonding.

  11. Solvent extraction of Li+, H3O+ and NH4+ into nitrobenzene by using sodium dicarbollylcobaltate and calix[4]arene-bis(t-octylbenzo-18-crown-6)

    SciTech Connect

    Makrlik, Emanuel; Selucky, P.; Vanura, Petr; Moyer, Bruce A

    2013-01-01

    From extraction experiments and c-activity measurements, the exchange extraction constants corresponding to the general equilibrium M+ (aq) + NaL+ (nb) , ML+ (nb) + Na+ (aq) taking place in the two-phase water nitrobenzene system (M+ = Li+, H3O+, NH+4; L = calix[4]arene-bis(t-octylbenzo-18-crown-6); aq = aqueous phase, nb = nitrobenzene phase) were evaluated. Furthermore, the stability constants of the ML+ complexes in nitrobenzene saturated with water were calculated; they were found to increase in the following cation order: zH3O+ < Li+ < NH+4.

  12. 1-(Piperidin-1-yl)-3-(2,4,6-trimethyl-phen-yl)propan-2-ol.

    PubMed

    Maharramov, Abel M; Khalilov, Ali N; Gurbanov, Atash V; Allahverdiyev, Mirze A; Ng, Seik Weng

    2011-01-01

    The title compound, C(17)H(27)NO, features a bufferfly-shaped substituted 2-propanol having an aromatic ring on the 1-carbon and a piperidine ring on the 3-carbon. The piperidine ring adopts a chair conformation and its N atom shows a trigonal coordination. In the crystal, the hy-droxy group inter-acts with the N atom of an inversion-related mol-ecule, generating an O-H⋯N hydrogen-bonded dimer. PMID:21522478

  13. 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...

  14. Structural and optical properties of annealed and illuminated (Ag3AsS3)0.6(As2S3)0.4 thin films

    NASA Astrophysics Data System (ADS)

    Studenyak, I. P.; Neimet, Yu. Yu.; Rati, Y. Y.; Stanko, D.; Kranjčec, M.; Kökényesi, S.; Daróci, L.; Bohdan, R.

    2014-11-01

    (Ag3AsS3)0.6(As2S3)0.4 thin films were deposited upon a quartz substrate by rapid thermal evaporation. Structural studies of the as-deposited, annealed and illuminated films were performed using XRD, scanning electron and atomic force microscopies. Surfaces of all the films were found to be covered with Ag-rich crystalline micrometer sized cones. Thermal annealing leads to mechanical deformation of part of the cones and their detachment from the base film surface while the laser illumination leads to the new formations appearance on the surface of thin films. The spectroscopic studies of optical transmission spectra for as-deposited, annealed and illuminated thin films were carried out. The optical absorption spectra in the region of its exponential behaviour were analysed, the dispersion dependences of refractive index as well as their variation after annealing and illumination were investigated.

  15. Vibrations and reorientations of NH3 molecules in [Mn(NH3)6](ClO4)2 studied by infrared spectroscopy and theoretical (DFT) calculations.

    PubMed

    Hetmańczyk, Joanna; Hetmańczyk, Łukasz; Migdał-Mikuli, Anna; Mikuli, Edward

    2015-02-01

    The vibrational and reorientational motions of NH3 ligands and ClO4(-) anions were investigated by Fourier transform middle-infrared spectroscopy (FT-IR) in the high- and low-temperature phases of [Mn(NH3)6](ClO4)2. The temperature dependencies of full width at half maximum (FWHM) of the infrared bands at: 591 and 3385cm(-1), associated with: ρr(NH3) and νas(N-H) modes, respectively, indicate that there exist fast (correlation times τR≈10(-12)-10(-13)s) reorientational motions of NH3 ligands, with a mean values of activation energies: 7.8 and 4.5kJmol(-1), in the phase I and II, respectively. These reorientational motions of NH3 ligands are only slightly disturbed in the phase transition region and do not significantly contribute to the phase transition mechanism. Fourier transform far-infrared and middle-infrared spectra with decreasing of temperature indicated characteristic changes at the vicinity of PT at TC(c)=137.6K (on cooling), which suggested lowering of the crystal structure symmetry. Infrared spectra of [Mn(NH3)6](ClO4)2 were recorded and interpreted by comparison with respective theoretical spectra calculated using DFT method (B3LYP functional, LANL2DZ ECP basis set (on Mn atom) and 6-311+G(d,p) basis set (on H, N, Cl, O atoms) for the isolated equilibrium two models (Model 1 - separate isolated [Mn(NH3)6](2+) cation and ClO4(-) anion and Model 2 - [Mn(NH3)6(ClO4)2] complex system). Calculated optical spectra show a good agreement with the experimental infrared spectra (FT-FIR and FT-MIR) for the both models. PMID:25459713

  16. Vibrations and reorientations of NH3 molecules in [Mn(NH3)6](ClO4)2 studied by infrared spectroscopy and theoretical (DFT) calculations

    NASA Astrophysics Data System (ADS)

    Hetmańczyk, Joanna; Hetmańczyk, Łukasz; Migdał-Mikuli, Anna; Mikuli, Edward

    2015-02-01

    The vibrational and reorientational motions of NH3 ligands and ClO4- anions were investigated by Fourier transform middle-infrared spectroscopy (FT-IR) in the high- and low-temperature phases of [Mn(NH3)6](ClO4)2. The temperature dependencies of full width at half maximum (FWHM) of the infrared bands at: 591 and 3385 cm-1, associated with: ρr(NH3) and νas(N-H) modes, respectively, indicate that there exist fast (correlation times τR ≈ 10-12-10-13 s) reorientational motions of NH3 ligands, with a mean values of activation energies: 7.8 and 4.5 kJ mol-1, in the phase I and II, respectively. These reorientational motions of NH3 ligands are only slightly disturbed in the phase transition region and do not significantly contribute to the phase transition mechanism. Fourier transform far-infrared and middle-infrared spectra with decreasing of temperature indicated characteristic changes at the vicinity of PT at TCc = 137.6 K (on cooling), which suggested lowering of the crystal structure symmetry. Infrared spectra of [Mn(NH3)6](ClO4)2 were recorded and interpreted by comparison with respective theoretical spectra calculated using DFT method (B3LYP functional, LANL2DZ ECP basis set (on Mn atom) and 6-311 + G(d,p) basis set (on H, N, Cl, O atoms) for the isolated equilibrium two models (Model 1 - separate isolated [Mn(NH3)6]2+ cation and ClO4- anion and Model 2 - [Mn(NH3)6(ClO4)2] complex system). Calculated optical spectra show a good agreement with the experimental infrared spectra (FT-FIR and FT-MIR) for the both models.

  17. Experimental and DFT studies on the vibrational and electronic spectra of 4,5-dihydro-6-methyl-4-[(E)-(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one

    NASA Astrophysics Data System (ADS)

    Zhang, Yu; Zhou, Hu; Jiang, Zhengjing; Li, Rongqing

    2011-12-01

    Vibrational and electronic spectral measurements were made for 4,5-dihydro-6-methyl-4-[(E)-(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one (pymetrozine). Optimized geometrical structure and harmonic vibrational frequencies were computed by ab initio RHF, B-based DFT methods (BLYP, BP86 and BPW91) and B3-based DFT methods (B3LYP, B3P86 and B3PW91) using 6-311++G(d,p) basis set. Complete assignments of the observed spectra were proposed. The absorption spectra of the compound were computed both in gas-phase and in C 2H 5OH 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. The MEP calculation indicates that the most possible site for electrophilic attack is H23 and the most possible sites for nucleophilic attack are N5 and O19.

  18. 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.

  19. Infrared and polarized Raman spectra of LiNa 3(MoO 4) 2·6H 2O

    NASA Astrophysics Data System (ADS)

    Isaac, Mary; Nayar, V. U.; Makitova, D. D.; Tkachev, V. V.; Atovmjan, L. O.

    1997-05-01

    The analysis of the infrared and polarized Raman spectra of LiNa 3(MoO 4) 2·6H 2O is reported. The splitting of the nondegenerate symmetric stretching mode in all orientations confirms the presence of two crystallographically independent MoO 42- anions in the crystal. The linear distortion in MoO 4 tetrahedra is found to be greater than the angular distortion. Bands in the stretching region of water indicate the presence of crystallographically different water molecules and hydrogen bonds of varying strengths. The assignments of H 2O bands are confirmed by observing the corresponding bands in the deuterated compounds.

  20. 5,5'-Di-tert-butyl-2,2'-dihydroxy-3,3'-methylenedibenzaldehyde and 6,6'-di-tert-butyl-8,8'-methylenebis(spiro[4H-1,3-benzodioxin-2,1'-cyclohexane]).

    PubMed

    Masci, Bernardo; Mortera, Stefano Levi; Seralessandri, Luca; Thuéry, Pierre

    2004-02-01

    Two related compounds containing p-tert-butyl-o-methylene-linked phenol or phenol-derived subunits are described, namely 5,5'-di-tert-butyl-2,2'-dihydroxy-3,3'-methylenedibenzaldehyde, C(23)H(28)O(4), (I), and 6,6'-di-tert-butyl-8,8'-methylenebis(spiro[4H-1,3-benzodioxin-2,1'-cyclohexane]), C(35)H(48)O(4), (II). Both compounds adopt a 'butterfly' shape, with the two phenol or phenol-derived O atoms in distal positions. Phenol and aldehyde groups in (I) are involved in intramolecular hydrogen bonds and the two dioxin rings in (II) are in distorted half-chair conformations. PMID:14767128

  1. Synthesis and cytotoxicity testing of novel 2-(3-substituted-6-chloro-1,1-dioxo-1,4,2-benzodithiazin-7-yl)-3-phenyl-4(3H)-quinazolinones.

    PubMed

    Pomarnacka, Elzbieta; Maruszak, Magdalena; Langowska, Karolina; Reszka, Przemyslaw; Bednarski, Patrick J

    2008-08-01

    A new series of thirteen 2-[3-(substituted amino)-6-chloro-1,1-dioxo-1,4,2-benzodithiazin-7-yl]-3-phenyl-4(3H)-quinazolinones 4-16 were prepared in order to evaluate their cytotoxic activity against 12 human cancer cell lines. The bioassay indicated that the quinazolinone derivatives 5, 8-12, 15, and 16 possess cancer-cell growth-inhibitory properties. Compounds 5 and 12 showed a high level of selectivity for certain cell lines. The most active compounds 9, 10, 15, and 16 showed moderate antiproliferative activity and were approximately 4-fold less potent than cisplatin. PMID:18618486

  2. DIETHYLDITHIOCARBAMATE POTENTIATES THE NEUROTOXICITY OF IN VIVO 1-METHYL-4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE AND OF IN VITRO 1-METHYL-4-PHENYLPYRIDINIUM

    EPA Science Inventory

    Diethyldithiocarbamic acid (DDC), a dithiocarbamate, potentiates the neurotoxicity of 1-methyl-r-pheny-1,2,3,6-tetrahydropyridine (MPTP) in vivo and of its major metabolite, 1,-methyl-4-phenylpyridinium (MPP+), in bovine adrenal medullary (BAM) cells maintained in culture. ale C5...

  3. Optimization of 6,6-dimethyl pyrrolo[3,4-c]pyrazoles: Identification of PHA-793887, a potent CDK inhibitor suitable for intravenous dosing.

    PubMed

    Brasca, Maria Gabriella; Albanese, Clara; Alzani, Rachele; Amici, Raffaella; Avanzi, Nilla; Ballinari, Dario; Bischoff, James; Borghi, Daniela; Casale, Elena; Croci, Valter; Fiorentini, Francesco; Isacchi, Antonella; Mercurio, Ciro; Nesi, Marcella; Orsini, Paolo; Pastori, Wilma; Pesenti, Enrico; Pevarello, Paolo; Roussel, Patrick; Varasi, Mario; Volpi, Daniele; Vulpetti, Anna; Ciomei, Marina

    2010-03-01

    We have recently reported CDK inhibitors based on the 6-substituted pyrrolo[3,4-c]pyrazole core structure. Improvement of inhibitory potency against multiple CDKs, antiproliferative activity against cancer cell lines and optimization of the physico-chemical properties led to the identification of highly potent compounds. Compound 31 (PHA-793887) showed good efficacy in the human ovarian A2780, colon HCT-116 and pancreatic BX-PC3 carcinoma xenograft models and was well tolerated upon daily treatments by iv administration. It was identified as a drug candidate for clinical evaluation in patients with solid tumors. PMID:20153204

  4. Methyl 3-[(6-nitro-4-oxo-3-phenyl-3,4-di­hydro­quinazolin-2-yl)sulfan­yl]propano­ate

    PubMed Central

    Al-Suwaidan, Ibrahim A.; Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; Chidan Kumar, C. S.; Fun, Hoong-Kun

    2013-01-01

    In the title compound, C18H15N3O5S, the approximately planar quinazoline ring system [maximum deviation = 0.097 (3) Å] forms a dihedral angle of 76.53 (19)° with the phenyl ring. The terminal -C(=O)—O—C group is disordered over two sets of sites with a site-occupancy ratio of 0.811 (17):0.189 (17). In the crystal, mol­ecules are linked via weak C—H⋯O hydrogen bonds into sheets parallel to the ac plane. PMID:24046669

  5. A facile synthesis and fungicidal activities of 2-(alkylamino)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-ones

    PubMed Central

    Zheng, Ai-Hua; Ruan, Xu-Zhi

    2008-01-01

    Summary The aza-Wittig reactions of iminophosphorane 3 with aromatic isocyanates generated carbodiimides 4, which were reacted with alkylamines under mild conditions to give a series of 2-(alkylamino)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-ones 6 and 8 in satisfactory yield. Their structures were confirmed by 1H NMR, EI-MS, IR and elementary analysis, and compound 8c was further analyzed by single-crystal X-ray diffraction. The preliminary bioassays indicated that these compounds showed excellent fungicidal activities against six kinds of fungi. PMID:19190737

  6. Depolarized light scattering spectroscopy of Ca0.4K0.6(NO3)1.4: A reexamination of the ``knee''

    NASA Astrophysics Data System (ADS)

    Barshilia, H. C.; Li, G.; Shen, G. Q.; Cummins, H. Z.

    1999-05-01

    The ``knee'' found in the depolarized light scattering spectra of Ca0.4K0.6(NO3)1.4 at low temperatures by G. Li, W.M. Du, X.K. Chen, H.Z. Cummins, and N.J. Tao [Phys. Rev. A 45, 3867 (1992)] appears to have been an experimental artifact. The origin of this feature is analyzed, and its implications for the mode coupling theory of the liquid-glass transition are considered.

  7. N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-fluoro­benzene­sulfonamide

    PubMed Central

    Mughal, Shumaila Younas; Khan, Islam Ullah; Harrison, William T. A.; Khan, Muneeb Hayat; Arshad, Muhammad Nadeem

    2012-01-01

    In the title compound, C14H12FNO4S, the dihedral angle between the aromatic rings is 50.26 (9)° and the C—S—N—C bond adopts a gauche conformation [torsion angle = −68.12 (15)°]. The dihydro­dioxine ring is disordered over two orientations, which both approximate to half-chairs, in a 0.880 (7):0.120 (7) ratio. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules into C(4) chains propagating in [100]. Weak C—H⋯O and C—H⋯F inter­actions consolidate the packing. PMID:22904881

  8. 4-(2,4,6-Trimethyl-benz-yl)-1,3-thia-zol-2-amine.

    PubMed

    Maharramov, Abel M; Khalilov, Ali N; Gurbanov, Atash V; Allahverdiyev, Mirze A; Ng, Seik Weng

    2011-01-01

    The methyl-ene C atom in the title compound, C(13)H(16)N(2)S, is connected to a five-membered thia-zole ring and a mesityl substituent. The rings are aligned at 75.4 (1)°. The amino substitutent inter-acts with the ring N atom of an adjacent mol-ecule by an inter-molecular N-H⋯N hydrogen bond, generating a helical chain running along the b axis. PMID:21522463

  9. Encapsulation of haloalkane 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazinium in symmetrical α,α',δ,δ'-tetramethyl-cucurbit[6]uril.

    PubMed

    Xiao, Xin; Gao, Zhong-Zheng; Shan, Cheng-Long; Tao, Zhu; Zhu, Qian-Jiang; Xue, Sai-Feng; Liu, Jing-Xin

    2015-04-14

    Complexation of haloalkane 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazinium (PZ(+)) dihydrochloride with symmetrical α,α',δ,δ'-tetramethyl-cucurbit[6]uril (TMeQ[6]) has been investigated using NMR spectroscopy, MALDI-TOF mass spectrometry, isothermal titration calorimetry (ITC), and X-ray crystallography. Our data indicate that the chloropropyl group of PZ(+) resides within the cavity of TMeQ[6] in both aqueous solution and the solid state, generating a highly stable inclusion complex PZ(+)@TMeQ[6]. In aqueous solution, the formation of the inclusion complex PZ(+)@TMeQ[6] benefits from the ion-dipole interactions between the guest PZ(+) and the host TMeQ[6]. While in the solid state, hydrogen-bonding interactions also play an important role in stabilizing the inclusion complex PZ(+)@TMeQ[6]. PMID:25746008

  10. X-ray diffraction investigation and vibrational spectra of the cluster (Re/sub 6/(micro/sub 3/-Se)/sub 4/ (micro/sub 3/-Cl)/sub 4/)Cl/sub 6/

    SciTech Connect

    Fedorov, V.E.; Gubin, S.P.; Kolesov, B.A.; Mischenko, A.V.; Slovokhotov, X.L.; Struchhov, Y.T.

    1986-10-01

    An x-ray diffraction investigation has been carried out, and the vibrational spectra have been obtained for the rhenium chloride selenide with the formula Re/sub 3/Se/sub 2/C1/sub 5/ (I), which was synthesized by a gas-transport reaction. The crystals of compound I are triclinic, and at -120/sup 0/C, a = 8.829, b = 8.928, c = 12.591 A, ..cap alpha.. = 83.30, ..beta.. = 84.59, ..gamma.. = 82.10/sup 0/, the space group is P1, and Z = 2 (diffractometer), ..gamma..Mo, 3219 reflections, R = 0.084). The structure of compound I corresponds to the doubled formula Re/sub 6/(..mu../sub 3/-Se)/sub 4/(..mu../sub 3/-Cl)/sub 4/Cl/sub 6/, the trigonal bridging Se and Cl ligands are distributed with equal probability over the faces of the Re octahedron, and (Re-Re)/sub av/ = 2.606 A. The IR and Raman spectra of compound I point out the T/sub d/ symmetry of the molecule with an alternating arrangement of the Se and Cl atoms at the vertices of a (..mu../sub 3/-X)/sub 8/ ligand cube.

  11. Combination of X-ray crystallography, SAXS and DEER to obtain the structure of the FnIII-3,4 domains of integrin α6β4

    PubMed Central

    Alonso-García, Noelia; García-Rubio, Inés; Manso, José A.; Buey, Rubén M.; Urien, Hector; Sonnenberg, Arnoud; Jeschke, Gunnar; de Pereda, José M.

    2015-01-01

    Integrin α6β4 is a major component of hemidesmosomes that mediate the stable anchorage of epithelial cells to the underlying basement membrane. Integrin α6β4 has also been implicated in cell proliferation and migration and in carcinoma progression. The third and fourth fibronectin type III domains (FnIII-3,4) of integrin β4 mediate binding to the hemidesmosomal proteins BPAG1e and BPAG2, and participate in signalling. Here, it is demonstrated that X-ray crystallography, small-angle X-ray scattering and double electron–electron resonance (DEER) complement each other to solve the structure of the FnIII-3,4 region. The crystal structures of the individual FnIII-3 and FnIII-4 domains were solved and the relative arrangement of the FnIII domains was elucidated by combining DEER with site-directed spin labelling. Multiple structures of the interdomain linker were modelled by Monte Carlo methods complying with DEER constraints, and the final structures were selected against experimental scattering data. FnIII-3,4 has a compact and cambered flat structure with an evolutionary conserved surface that is likely to correspond to a protein-interaction site. Finally, this hybrid method is of general application for the study of other macromolecules and complexes. PMID:25849406

  12. 6-Hydroxy-1,2,4-triazine-3,5(2H,4H)-dione Derivatives as Novel d-Amino Acid Oxidase Inhibitors

    PubMed Central

    2015-01-01

    A series of 2-substituted 6-hydroxy-1,2,4-triazine-3,5(2H,4H)-dione derivatives were synthesized as inhibitors of d-amino acid oxidase (DAAO). Many compounds in this series were found to be potent DAAO inhibitors, with IC50 values in the double-digit nanomolar range. The 6-hydroxy-1,2,4-triazine-3,5(2H,4H)-dione pharmacophore appears metabolically resistant to O-glucuronidation unlike other structurally related DAAO inhibitors. Among them, 6-hydroxy-2-(naphthalen-1-ylmethyl)-1,2,4-triazine-3,5(2H,4H)-dione 11h was found to be selective over a number of targets and orally available in mice. Furthermore, oral coadministration of d-serine with 11h enhanced the plasma levels of d-serine in mice compared to the oral administration of d-serine alone, demonstrating its ability to serve as a pharmacoenhancer of d-serine. PMID:26309148

  13. Exploring the thermoelectric and magnetic properties of uranium selenides: Tl2Ag2USe4 and Tl3Cu4USe6

    NASA Astrophysics Data System (ADS)

    Azam, Sikander; Khan, Saleem Ayaz; Din, Haleem Ud; Khenata, Rabah; Goumri-Said, Souraya

    2016-09-01

    The electronic, magnetic and thermoelectric properties of Tl2Ag2USe4 and Tl3Cu4USe6 compounds were investigated using the full potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The exchange correlation was treated with the generalized gradient approximation plus optimized effective Hubbard parameter and spin-orbit coupling (GGA+U+SOC). The present uranium selenides show narrow direct energy band gap values of 0.7 and 0.875 eV for Tl2Ag2USe4 and Tl3Cu4USe6 respectively. For both selenides U-d/f states are responsible for electrical transport properties. Uranium atoms were the most contributors in the magnetic moment compared to other atoms and show ferromagnetic nature. The spin density isosurfaces show the polarization of neighboring atoms of Uranium, such as silver/copper and selenium. Thermoelectric calculations reveal that Tl3Cu4USe6 is more suitable for thermoelectric device applications than Tl2Ag2USe4.

  14. VizieR Online Data Catalog: 87 radio loud quasars (RLS) with 3.6<=z<=4.4 (Tuccillo+, 2015)

    NASA Astrophysics Data System (ADS)

    Tuccillo, D.; Gonzalez-Serrano, J. I.; Benn, C. R.

    2015-11-01

    We use the FIRST radio survey and the SDSS DR7 optical survey to obtain a radio-optical sample of QSO candidates in the redshift range 3.6<=z<=4.4. We matched each FIRST source, not flagged as possible sidelobe or nearby bright source (~3.6 per cent of the sources in the catalogue have this warning flag), with the closest optical object in the 'PhotoPrimary' view of the SDSS DR7 catalogue within a 1.5-arcsec radius. This pre-selection process left us with 9139 star-like objects coinciding with FIRST radio sources. The final sample of 87 QSOs with 3.6<=z<=4.4 satisfying our selection criteria. This sample includes 72 QSOs (see Section 3.2) from the fifth quasar catalogue (Schneider et al., 2010AJ....139.2360S, Cat. VII/260) plus 15 QSOs revealed by our NN (8 from Carballo et al. (2008, Cat. J/MNRAS/391/369) and 7 from this work, see Section 4.1). The magnitude limit for our sample is rmagAB=20.2. (2 data files).

  15. Exendin-4 Protects MIN6 Cells from t-BHP-Induced Apoptosis via IRE1-JNK-Caspase-3 Signaling

    PubMed Central

    Chen, Wen-Jia; Wang, Lin-Xi; Wang, Yan-Ping; Chen, Zhou; Liu, Xiao-Ying; Liu, Xiao-Hong; Liu, Li-Bin

    2012-01-01

    Objectives. This study aimed to explore the effect of exendin-4 on t-BHP-induced apoptosis in pancreatic β cells and the mechanism of action. Methods. Murine MIN6 pancreatic β cells were treated with exendin-4 in the presence or absence of tert-butyl hydroperoxide (t-BHP). Cell survival was assessed by MTT staining. The percentage of apoptotic cells was determined by fluorescence microscopy analysis after Hoechst/PI staining and flow cytometric assay after Annexin V-FITC/PI staining. The activity of caspase-3 was determined using a caspase-3 activity kit. Expression of P-IRE1α, IRE1α, C-Jun N-terminal kinase (JNK), P-JNK, C-JUN, and P-C-JUN was detected by western blotting. Results. Exendin-4 was found to inhibit t-BHP-induced apoptosis in pancreatic β-cells by downregulating caspase-3 activity. Exendin-4 also inhibited the endoplasmic reticulum transmembrane protein IRE1, the apoptosis-related signaling molecule JNK, and c-Jun activation. Conclusions. Our findings suggest that exendin-4 ultimately reduces t-BHP-induced β-cell apoptosis. IRE1-JNK-c-Jun signaling is involved in the exendin-4-mediated modulation of β-cell apoptosis. PMID:22518128

  16. Cu(I)-catalyzed regio- and stereoselective [6 + 3] cycloaddition of azomethine ylides with tropone: an efficient asymmetric access to bridged azabicyclo[4.3.1]decadienes.

    PubMed

    Teng, Huai-Long; Yao, Lu; Wang, Chun-Jiang

    2014-03-12

    An unprecedented Cu(I)-catalyzed asymmetric [6 + 3] cycloaddition of tropone with azomethine ylides was reported, which performs well over a broad scope of substrates and offers a unique and facile access to the synthetically useful bridged azabicyclo[4.3.1]decadiene derivatives in good yields with high levels of diastereoselectivities and enantioselectivities under mild conditions. PMID:24564408

  17. Exploiting phase separation in monolithic La0.6Ca0.4MnO3 devices

    NASA Astrophysics Data System (ADS)

    Granja, L.; Hueso, L. E.; Levy, P.; Mathur, N. D.

    2013-08-01

    Devices based on mesas were fabricated from thin films of magnetically phase-separated La0.6Ca0.4MnO3. Low-field magnetoresistance arises because the volume fraction of the ferromagnetic metallic phase is large enough for percolation but small enough to permit magnetic decoupling between each mesa and the underlying track. Magnetic domain walls in the antiparallel mesa-track configuration possess a giant resistance-area product of (3-7) × 10-8 Ωm2. This figure represents an 11 order-of-magnitude improvement with respect to the figure for cobalt.

  18. 4-(2,4,6-Trimethyl­benz­yl)-1,3-thia­zol-2-amine

    PubMed Central

    Maharramov, Abel M.; Khalilov, Ali N.; Gurbanov, Atash V.; Allahverdiyev, Mirze A.; Ng, Seik Weng

    2011-01-01

    The methyl­ene C atom in the title compound, C13H16N2S, is connected to a five-membered thia­zole ring and a mesityl substituent. The rings are aligned at 75.4 (1)°. The amino substitutent inter­acts with the ring N atom of an adjacent mol­ecule by an inter­molecular N—H⋯N hydrogen bond, generating a helical chain running along the b axis. PMID:21522463

  19. 40 CFR 721.8940 - Chromate(3-), bis[3-[[6-amino-1,4-dihydro-2-[[[4-[(2-hydroxy-1-naphthalenyl)azo] phenyl]sulfonyl...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Chromate(3-), bis phenyl]sulfonyl... Specific Chemical Substances § 721.8940 Chromate(3-), bis phenyl]sulfonyl] amino]-4-(oxo-.kappa.O)-5... substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  20. 40 CFR 721.8940 - Chromate(3-), bis[3-[[6-amino-1,4-dihydro-2-[[[4-[(2-hydroxy-1-naphthalenyl)azo] phenyl]sulfonyl...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Chromate(3-), bis phenyl]sulfonyl... Specific Chemical Substances § 721.8940 Chromate(3-), bis phenyl]sulfonyl] amino]-4-(oxo-.kappa.O)-5... substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  1. 40 CFR 721.8940 - Chromate(3-), bis[3-[[6-amino-1,4-dihydro-2-[[[4-[(2-hydroxy-1-naphthalenyl)azo] phenyl]sulfonyl...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Chromate(3-), bis phenyl]sulfonyl... Specific Chemical Substances § 721.8940 Chromate(3-), bis phenyl]sulfonyl] amino]-4-(oxo-.kappa.O)-5... substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  2. Interpretation of 3D void measurements with Tripoli4.6/JEFF3.1.1 Monte Carlo code

    SciTech Connect

    Blaise, P.; Colomba, A.

    2012-07-01

    The present work details the first analysis of the 3D void phase conducted during the EPICURE/UM17x17/7% mixed UOX/MOX configuration. This configuration is composed of a homogeneous central 17x17 MOX-7% assembly, surrounded by portions of 17x17 1102 assemblies with guide-tubes. The void bubble is modelled by a small waterproof 5x5 fuel pin parallelepiped box of 11 cm height, placed in the centre of the MOX assembly. This bubble, initially placed at the core mid-plane, is then moved in different axial positions to study the evolution in the core of the axial perturbation. Then, to simulate the growing of this bubble in order to understand the effects of increased void fraction along the fuel pin, 3 and 5 bubbles have been stacked axially, from the core mid-plane. The C/E comparison obtained with the Monte Carlo code Tripoli4 for both radial and axial fission rate distributions, and in particular the reproduction of the very important flux gradients at the void/water interfaces, changing as the bubble is displaced along the z-axis are very satisfactory. It demonstrates both the capability of the code and its library to reproduce this kind of situation, as the very good quality of the experimental results, confirming the UM-17x17 as an excellent experimental benchmark for 3D code validation. This work has been performed within the frame of the V and V program for the future APOLL03 deterministic code of CEA starting in 2012, and its V and V benchmarking database. (authors)

  3. Ethyl 2-amino-4-(4-fluoro­phen­yl)-6-meth­oxy-4H-benzo[h]chromene-3-carboxyl­ate

    PubMed Central

    El-Agrody, Ahmed M.; Al-Omar, Mohamed A.; Amr, Abdel-Galil E.; Chia, Tze Shyang; Fun, Hoong-Kun

    2012-01-01

    In the title compound, C23H20FNO4, the fluoro-substituted benzene ring is approximately perpendicular to the mean plane of the 4H-benzo[h]chromene ring system [maximum deviation = 0.264 (1) Å], with a dihedral angle of 83.79 (6)°. The pyran ring adopts a flattened boat conformation. The meth­oxy group is slightly twisted from the attached benzene ring of the 4H-benzo[h]chromene moiety [C—O—C—C = −2.1 (2)°]. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked by N—H⋯O and N—H⋯F hydrogen bonds into a layer parallel to the bc plane. The crystal packing also features C—H⋯π inter­actions. PMID:22719576

  4. Antioxidant enzyme activities and lipid peroxidation in earthworm Eisenia fetida exposed to 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl-cyclopenta-γ-2-benzopyran.

    PubMed

    Liu, Shuo; Zhou, Qixing; Chen, Chun

    2012-08-01

    Polycyclic musks have been indicated to cause lethal and sublethal effects on exposed biota. However, knowledge about the effect of polycyclic musks on the antioxidant defense system in earthworms is vague. In this work, the activities of antioxidant enzymes, including superoxide dismutase (SOD), peroxidase (POD), catalase (CAT), and malondialdehyde (MDA) exposed to 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl-cyclopenta-γ-2-benzopyran (HHCB) were systematically investigated. The investigation shows that their activities are closely related to the exposed dose and time of HHCB. For SOD and CAT, the activities increased monotonically with increased exposed dose of HHCB, which indicates a dose-dependent change pattern. POD exhibited its peak activity in 0.0157 μg cm(-2) HHCB treatment and decreased at higher concentrations. These two changing patterns were complementary, which reveals the cooperation of enzymes in response to oxidative stress. MDA content in earthworms was basically unaffected with a 1-day exposure and significantly increased after 2-day and 3-day exposures, correlating with changes in the activities of SOD and CAT when the concentration of HHCB was high. It was also found that the sensitivity of Eisenia fetida to HHCB increased over time. These results may support the theoretical hypothesis that oxidative stress is an important component for the response of earthworms to the toxicity of HHCB in environment. Among the studied enzymes, SOD and CAT appeared to be the most responsive biomarkers of oxidative stress caused by HHCB. © 2010 Wiley Periodicals, Inc. Environ Toxicol, 2012. PMID:22764077

  5. 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.

  6. Combination of X-ray crystallography, SAXS and DEER to obtain the structure of the FnIII-3, 4 domains of integrin α6β4

    SciTech Connect

    Alonso-García, Noelia; García-Rubio, Inés; Buey, Rubén M.; Urien, Hector; Sonnenberg, Arnoud; Jeschke, Gunnar; Pereda, José M. de

    2015-04-01

    The structure of the FnIII-3, 4 region of integrin β4 was solved using a hybrid approach that combines crystallographic structures, SAXS, DEER and molecular modelling. The structure helps in understanding how integrin β4 might bind to other hemidesmosomal proteins and mediate signalling. Integrin α6β4 is a major component of hemidesmosomes that mediate the stable anchorage of epithelial cells to the underlying basement membrane. Integrin α6β4 has also been implicated in cell proliferation and migration and in carcinoma progression. The third and fourth fibronectin type III domains (FnIII-3, 4) of integrin β4 mediate binding to the hemidesmosomal proteins BPAG1e and BPAG2, and participate in signalling. Here, it is demonstrated that X-ray crystallography, small-angle X-ray scattering and double electron–electron resonance (DEER) complement each other to solve the structure of the FnIII-3, 4 region. The crystal structures of the individual FnIII-3 and FnIII-4 domains were solved and the relative arrangement of the FnIII domains was elucidated by combining DEER with site-directed spin labelling. Multiple structures of the interdomain linker were modelled by Monte Carlo methods complying with DEER constraints, and the final structures were selected against experimental scattering data. FnIII-3, 4 has a compact and cambered flat structure with an evolutionary conserved surface that is likely to correspond to a protein-interaction site. Finally, this hybrid method is of general application for the study of other macromolecules and complexes.

  7. N-(4-Bromo­phen­yl)-2,6-dimethyl-1,3-dioxan-4-amine

    PubMed Central

    Fatima, Zeenat; Rambabu, Gottimukkala; Reddy, Bandapalli Palakshi; Vijayakumar, Vijayaparthasarathi; Velmurugan, Devadasan

    2013-01-01

    In the title compound, C12H16BrNO2, the dioxane ring adopts a chair conformation and its mean plane makes a dihedral angle of 60.63 (12)° with the 4-bromo­phenyl ring. In the crystal, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif. These dimers are consolidated by pairs of C—H⋯O hydrogen bonds with an R 2 2(16) ring motif. Adjacent dimers are connected via C—H⋯O hydrogen bonds, forming infinite chains propagating along the c-axis direction. PMID:24098255

  8. 5-(4-Chloro­phen­yl)-1-methyl-3-phenyl-3,6,8,9-tetra­hydro­pyrazolo­[3,4-b]thio­pyrano[4,3-d]pyridine

    PubMed Central

    Jia, Runhong; Peng, Juhua

    2011-01-01

    The title compound, C22H18ClN3S, was synthesized by the reaction of 4-chloro­benzaldehyde, tetra­hydro­thio­pyran-4-one and 3-methyl-1-phenyl-1H-pyrazol-5-amine in acetic acid without a catalyst. The pyridine and pyrazole rings are almost coplanar, the dihedral angle between their mean planes being 2.50 (1)°. The thio­pyran ring exhibits an envelope conformation. The crystal packing is stabilized by inter­molecular C—H⋯Cl hydrogen bonds and by C—H⋯π and π–π inter­actions [centroid–centroid distances of 3.825 (2) Å between pyridine rings and 3.557 (2) Å between pyrazole and pyridine rings. PMID:22059005

  9. Synthesis, spectral and structural studies of alkyl 2-(3-alkyl-2,6-diarylpiperidin-4-ylidene)hydrazinecarboxylate derivatives: Crystal and molecular structure of methyl 2-(3-methyl-2,6-diphenylpiperidin-4-ylidene)hydrazinecarboxylate

    NASA Astrophysics Data System (ADS)

    Udhaya Kumar, C.; Sethukumar, A.; Velayutham Pillai, M.; Arul Prakasam, B.; Ramalingan, C.; Vidhyasagar, T.

    2016-05-01

    An efficient synthetic route with good overall yields to synthesize alkyl 2-(3-alkyl-2,6-diarylpiperidin-4-ylidene)hydrazinecarboxylates (7-14) is reported. All the synthesized compounds were characterized by their analytical and spectral (IR, 1H, 13C and 2D NMR) data. Single crystal X-ray structural analysis of compound 7, evidences that the configuration about Cdbnd N double bond is syn to C5 carbon (E-form) and exists in normal chair conformation with equatorial orientations of all the substituents.

  10. New short and general synthesis of three key Maillard flavour compounds: 2-Acetyl-1-pyrroline, 6-acetyl-1,2,3,4-tetrahydropyridine and 5-acetyl-2,3-dihydro-4H-1,4-thiazine.

    PubMed

    Deblander, Jurgen; Van Aeken, Sam; Adams, An; De Kimpe, Norbert; Abbaspour Tehrani, Kourosch

    2015-02-01

    A new general synthetic route towards three key Maillard flavour compounds, namely 2-acetyl-1-pyrroline, 6-acetyl-1,2,3,4-tetrahydropyridine and 5-acetyl-2,3-dihydro-4H-1,4-thiazine, was developed. The key step in the process is the methylenation reaction of azaheterocyclic carboxylic esters by means of dimethyltitanocene, giving rise to intermediate vinyl ethers which can be considered as excellent and stable precursors for the title compounds, as a simple acidic treatment of these precursors suffices to release the characteristic Maillard flavours. PMID:25172717

  11. Syntheses, crystal structures and Raman spectra of Ba(BF{sub 4})(PF{sub 6}), Ba(BF{sub 4})(AsF{sub 6}) and Ba{sub 2}(BF{sub 4}){sub 2}(AsF{sub 6})(H{sub 3}F{sub 4}); the first examples of metal salts containing simultaneously tetrahedral BF{sub 4}{sup -} and octahedral AF{sub 6}{sup -} anions

    SciTech Connect

    Lozinsek, Matic; Bunic, Tina; Goreshnik, Evgeny; Meden, Anton; Tramsek, Melita; Tavcar, Gasper; Zemva, Boris

    2009-10-15

    In the system BaF{sub 2}/BF{sub 3}/PF{sub 5}/anhydrous hydrogen fluoride (aHF) a compound Ba(BF{sub 4})(PF{sub 6}) was isolated and characterized by Raman spectroscopy and X-ray diffraction on the single crystal. Ba(BF{sub 4})(PF{sub 6}) crystallizes in a hexagonal P6-bar2m space group with a=10.2251(4) A, c=6.1535(4) A, V=557.17(5) A{sup 3} at 200 K, and Z=3. Both crystallographically independent Ba atoms possess coordination polyhedra in the shape of tri-capped trigonal prisms, which include F atoms from BF{sub 4}{sup -} and PF{sub 6}{sup -} anions. In the analogous system with AsF{sub 5} instead of PF{sub 5} the compound Ba(BF{sub 4})(AsF{sub 6}) was isolated and characterized. It crystallizes in an orthorhombic Pnma space group with a=10.415(2) A, b=6.325(3) A, c=11.8297(17) A, V=779.3(4) A{sup 3} at 200 K, and Z=4. The coordination around Ba atom is in the shape of slightly distorted tri-capped trigonal prism which includes five F atoms from AsF{sub 6}{sup -} and four F atoms from BF{sub 4}{sup -} anions. When the system BaF{sub 2}/BF{sub 3}/AsF{sub 5}/aHF is made basic with an extra addition of BaF{sub 2}, the compound Ba{sub 2}(BF{sub 4}){sub 2}(AsF{sub 6})(H{sub 3}F{sub 4}) was obtained. It crystallizes in a hexagonal P6{sub 3}/mmc space group with a=6.8709(9) A, c=17.327(8) A, V=708.4(4) A{sup 3} at 200 K, and Z=2. The barium environment in the shape of tetra-capped distorted trigonal prism involves 10 F atoms from four BF{sub 4}{sup -}, three AsF{sub 6}{sup -} and three H{sub 3}F{sub 4}{sup -} anions. All F atoms, except the central atom in H{sub 3}F{sub 4} moiety, act as mu{sub 2}-bridges yielding a complex 3-D structural network. - Graphical abstract: The first three compounds, containing simultaneously tetrahedral BF{sub 4}{sup -} and octahedral AF{sub 6}{sup -} (A=P, As) anions have been synthesized and characterized by Raman spectroscopy and X-ray single crystal diffraction. In the system BaF{sub 2}/BF{sub 3}/PF{sub 5}/anhydrous hydrogen fluoride (a

  12. The molecular structure of the multianion mineral hidalgoite PbAl 3(AsO 4)(SO 4)(OH) 6 - Implications for arsenic removal from soils

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; Palmer, Sara J.; Xi, Yunfei

    2011-11-01

    The objective of this research is to determine the molecular structure of the mineral hidalgoite PbAl 3(AsO 4)(SO 4)(OH) 6 using vibrational spectroscopy. The mineral is found in old mine sites. Observed bands are assigned to the stretching and bending vibrations of (SO 4) 2- and (AsO 4) 3- units, stretching and bending vibrations of hydrogen bonded (OH) - ions and Al 3+-(O,OH) units. The approximate range of O-H⋯O hydrogen bond lengths is inferred from the Raman and infrared spectra. Values of 2.6989 Å, 2.7682 Å, 2.8659 Å were obtained. The formation of hidalgoite may offer a mechanism for the removal of arsenic from the environment.

  13. 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). PMID:24061322

  14. Structure, ferroelectric ordering, and semiempirical quantum calculations of lanthanide based metal-organic framework: [Nd(C4H5O6)(C4H4O6)][3H2O

    NASA Astrophysics Data System (ADS)

    Ahmad, Bhat Zahoor; Want, Basharat

    2016-04-01

    We investigate the structure and ferroelectric behavior of a lanthanide based metal-organic framework (MOF), [Nd(C4H5O6)(C4H4O6)][3H2O]. X-ray crystal structure analyses reveal that it crystallizes in the P41212 space group with Nd centres, coordinated by nine oxygen atoms, forming a distorted capped square antiprismatic geometry. The molecules, bridged by tartrate ligands, form a 2D chiral structure. The 2D sheets are further linked into a 3D porous framework via strong hydrogen-bonding scheme (O-H…O ≈ 2.113 Å). Dielectric studies reveal two anomalies at 295 K and 185 K. The former is a paraelectric-ferroelectric transition, and the later is attributed to the freezing down of the motion of the hydroxyl groups. The phase transition is of second order, and the spontaneous polarization in low temperature phase is attributed to the ordering of protons of hydroxyl groups. The dielectric nonlinearity parameters have been calculated using Landau- Devonshire phenomenological theory. In addition, the most recent semiempirical models, Sparkle/PM7, Sparkle/RM1, and Sparkle/AM1, are tested on the present system to assay the accuracy of semiempirical quantum approaches to predict the geometries of solid MOFs. Our results show that Sparkle/PM7 model is the most accurate to predict the unit cell structure and coordination polyhedron geometry. The semiempirical methods are also used to calculate different ground state molecular properties.

  15. Anticonvulsant and Neurotoxicity of Some Novel 1-([1,3,4]thiadiazino[6,5- b]indol-3-yl Semicarbazides.

    PubMed

    Deshmukh, Ravitas; Thakur, Alok S; Jha, Arvind K; Kumar, Sudhir P

    2015-01-01

    In the present study a series of new N(4)-(4-substituted benzylidene)-N(1)-([1,3,4]thiadiazino [6,5-b]indol-3-yl)semicarbazide (1-6), N(4)-([1,3,4]thiadiazino[6,5-b]indol-3-yl)-N(1)-(1-(4-substituted phenyl)ethylidene)semicarbazide (7-10), N(4)-([1,3,4]thiadiazino[6,5-b]indol-3-yl)-N(1)-((4-substituted phenyl)(phenyl)methylene) semicarbazide. (11-14) have been synthesized from isatin and thiosemicarbazide through multiple steps to meet structural necessities for the anticonvulsant activity. All the newly prepared compounds were characterized by spectral techniques like FT-IR, (1)H and (13)C NMR, EI-MS and elemental analysis. All the newly synthesized compounds were investigated for the anticonvulsant activity against maximal electroshock induced seizures (MES) and subcutaneous pentylenetetrazole (scPTZ) models and their neurotoxicity were also evaluated by rotarod test. The results obtained showed that 64% of the compounds showed protection in the MES test and 36% of the compounds showed protection in ScPTZ test. Some of the compounds also showed good activity after oral administration. Among the synthesized compounds, compound 14 was shown to be the most active compound showing activity at 100 and 300 mg/kg in MES and ScPTZ test with prolonged duration of action. In the present study, semicarbazones of hydroxy containing carbonyl compounds were depicted to be the potent molecule with low neurotoxicity and prolong duration of action on oral administration. The result of the present study may be used for the future development of novel anticonvulsants with broad spectrum of anticonvulsant activity. PMID:26100150

  16. 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).

  17. Some Topological Cycle Indices for the Full Non-Rigid Group 1, 3, 5-triamino-2, 4, 6-trinitrobenzene

    NASA Astrophysics Data System (ADS)

    Ghaforiadl, N.; Moghani, A.

    2010-11-01

    The dominant subgroups of an arbitrary finite group has been proposed by S. Fujita who applied his results to enumerate isomers of molecules. The full non-rigid group of 1,3,5-triamino-2,4,6-trinitronebzene is isomorphism to the wreath product of the symmetric groups S2 and S3 i.e. S2 wr S3 introduced by K. Balasubramanian (see Chem. Phy. Letter 398, 15-21, 2004), wr stands wreath product. Let Gi and Gj be any subgroups of an arbitrary finite group G, a subduced representation denoted by G(/Gi)↓Gj as a subgroup of the coset representation G(/Gi) that contains only the elements associated with the elements of Gj. A topological cycle index introduced by Fujita is called unit subduced cycle index denoted by USCI is defined Z(G(/Gi)↘Gj,sd) = Πg∈ΩSdg(ij) where Ω is a transversal for the double coset decompositions concerning Gi and Gj for i,j = 1,2,…|Ω| and sdg(ij) = |Gi|/|g-1Gig∩Gj. In this paper at first, we find the markaracter table for the matured full non-rigid group 1,3,5-triamino-2,4,6-trinitrobenzene and then, via GAP program the topological indices i.e. USCIs for the above molecule are computed.

  18. Unexpected ring-closure products derived from 3-(2-allylanilino)-3-phenylacrylate esters: crystal and molecular structures of 3-acetyl-8-allyl-6-methyl-2-phenylquinolin-4-yl acetate and (2RS)-2,8-dimethyl-4-phenyl-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one.

    PubMed

    Luque, Adriana L; Sanabria, Carlos M; Palma, Alirio; Cobo, Justo; Glidewell, Christopher

    2016-08-01

    The reactions of two 3-(2-allylanilino)-3-phenylacrylate esters with acetic anhydride and with strong acids has revealed a richly diverse reactivity providing a number of unexpected products. Thus, acetylation of ethyl 3-(2-allylanilino)-3-phenylacrylate, (Ia), or ethyl 3-(2-allyl-4-methylanilino)-3-phenylacrylate, (Ib), with acetic anhydride yields not only the expected acetylated esters, (II), as the major products but also the unexpected polysubstituted quinolines 3-acetyl-8-allyl-2-phenylquinolin-4-yl acetate, (IIIa), and 3-acetyl-8-allyl-6-methyl-2-phenylquinolin-4-yl acetate, (IIIb), as minor products. Subsequent reaction of the major product ethyl 2-[(2-allyl-4-methylanilino)(phenyl)methylidene]-3-oxobutanoate, (IIb), with concentrated sulfuric acid did not provide the expected 3-acetylquinoline derivative, but instead two unexpected products, namely ethyl 4-ethyl-2-phenyl-1,4-dihydroquinoline-3-carboxylate, (IV), and ethyl 3-acetyl-4-ethyl-2-phenyl-3,4-dihydroquinoline-3-carboxylate, (V), in yields of 39 and 22%, respectively. The reaction of (Ib) with Eaton's reagent gave both the quinoline (Z)-6-methyl-2-phenyl-8-(prop-1-en-1-yl)quinolin-4(1H)-one, (VI), and the unexpected tricyclic product (2RS)-2,8-dimethyl-4-phenyl-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one, (VII), in yields of 71 and 12%, respectively. The products (II)-(VII) have all been fully characterized spectroscopically and the crystal structures of two of the unexpected products, i.e. (IIIb) (C23H21NO3) and (VII) (C19H17NO), are reported here. The formation of compounds (IV), (V) and (VII) all require an isomerization of the initial allyl substituent, with migration of the C=C double bond from the terminal site to the internal site. In (IIIb), the two acetyl substituents are oriented such that the intramolecular distance between the two carbonyl O atoms is only 3.243 (2) Å, and in (VII), the five-membered ring adopts a twisted half-chair conformation. The molecules of compound (IIIb

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

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

    Scattered disk objects (SDO) are some of the most interesting 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 36 SDOs at 3.6 μm and 4.5 μm using the Infrared Array Camera (IRAC) aboard the NASA Spitzer Space Telescope in order to characterize volatiles and organics on their surfaces. Albedos calculated from these fluxes are combined with broadband albedos from ground-based observations at shorter wavelengths (V, R, I, J, H, K bands, 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. The resulting spectrophotometry of these 36 SDOs shows 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 μm 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 μm 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 absorption at 3.6 and 4.5 μm, most likely characteristic of silicate dust. We will discuss implications of these findings in terms of

  20. Cathodo- and photoluminescence of (H3O)Al3(SO4)2(OH)6:Cu synthesized under hydrothermal conditions

    NASA Astrophysics Data System (ADS)

    Kuroki, Y.; Iwata, N.; Hatsuse, T.; Okamoto, T.; Takata, M.

    2011-03-01

    Copper-doped hydronium alunite ((H3O)Al3(SO4)2(OH)6:Cu) was synthesized under hydrothermal conditions (240 °C, 60 min) from copper nitrate and aluminium nitrate solutions mixed with elemental sulfur. SEM and XRD measurements revealed that pseudocubic crystals of hydronium alunite and a small amount of boehmite rods coexisted in the resultant product. XPS measurements revealed the presence of monovalent copper (Cu+). Blue cathodoluminescence and photoluminescence were observed at about 414 and 419 nm, respectively. Two photoluminescence excitation bands were found at 295 and 325 nm. The excitation and emission processes for photoluminescence may involve the 3d10leftrightarrow3d94s1 transition of the Cu+ ion. (H3O)Al3(SO4)2(OH)6:Cu has the potential to be used as a blue luminescent phosphor for both electron beam and ultraviolet irradiation.

  1. Improved multiferroic properties of La-doped 0.6BiFeO3—0.4SrTiO3 solid solution ceramics

    NASA Astrophysics Data System (ADS)

    Ma, Zheng-Zheng; Li, Jian-Qing; Tian, Zhao-Ming; Qiu, Yang; Yuan, Song-Liu

    2012-10-01

    The 0.6(Bi1-xLax)FeO3—0.4SrTiO3 (x = 0, 0.1) multiferroic ceramics are prepared by a modified Pechini method to study the effect of substitution of SrTiO3 and La in BiFeO3. The X-ray diffraction patterns confirm the single phase characteristics of all the compositions each with a rhombohedral structure. The magnetic properties of the ceramics are significantly improved by a solid solution with SrTiO3 and substitution of La. The values of the dielectric constant ɛr and loss tangent tan δ of all the samples decrease with increasing frequency and become constant at room temperature. The La-doped 0.6BiFeO3—0.4SrTiO3 ceramics exhibit improved dielectric and ferroelectric properties, with higher dielectric constant enhanced remnant polarization (Pr) and lower leakage current at room temperature. Compared with a anti-ferromagnetic BiFeO3 compound, the 0.6(Bi0.9La0.1)FeO3—0.4SrTiO3 sample shows the optimal ferromagnetism with remnant magnetization Mr ~ 0.135 emμ/g and ferroelectricity with Pr ~ 5.94 μC/cm2 at room temperature.

  2. Centromere-linked microsatellite markers for linkage groups 3, 4, 6, 7, 13, and 20 of zebrafish (Danio rerio).

    PubMed

    Mohideen, M A; Moore, J L; Cheng, K C

    2000-07-01

    A large number of interesting mutations affecting development and organogenesis have been identified through genetic screens in zebrafish. Mapping of these mutations to a chromosomal region can be rapidly accomplished using half-tetrad analysis. However, knowledge of centromere-linked markers on every chromosome is essential to this mapping method. Centromeres on all 25 linkage groups have been mapped on the RAPD zebrafish genetic map. However, species specificity and the lack of codominance make RAPD markers less practical for mapping than microsatellite-based markers. On the microsatellite-based genetic map, centromere-linked markers have been identified for 19 linkage groups. No direct evidence has been published linking microsatellite markers to the centromeres of linkage groups 3, 4, 6, 7, 13, and 20. Therefore, we compared the microsatellite-based genetic map with the RAPD map to identify markers most likely linked to the centromeres of these 6 linkage groups. These candidate markers were tested for potential centromere linkage using four panels of half-tetrad embryos derived by early-pressure treatment of eggs from four different female zebrafish. We have identified microsatellite markers for linkage groups 3, 4, 6, 7, 13, and 20 to within 1.7 cM of their centromeres. These markers will greatly facilitate the rapid mapping of mutations in zebrafish by half-tetrad analysis. PMID:10945477

  3. 2-pyrazinylnitrene and 4-pyrimidylnitrene. Ring expansion to 1,3,5-triazacyclohepta-1,2,4,6-tetraene and ring opening to (2-Isocyanovinyl)carbodiimide.

    PubMed

    Addicott, Chris; Wong, Ming Wah; Wentrup, Curt

    2002-11-29

    Tetrazolo[1,5-a]pyrazine/2-azidopyrazine 9T/9A undergo photolysis in Ar matrix at cryogenic temperatures to yield 1,3,5-triazacyclohepta-1,2,4,6-tetraene 21 as the first observable intermediate, and 1-cyanoimidazole 11 and (2-isocyanovinyl)carbodiimide 22 as the final products. The latter tautomerizes to 2-(isocyanovinyl)cyanamide 23 on warming to 40 K. The same intermediate 21 and the same final products are obtained on matrix photolysis of the isomeric tetrazolo[1,5-c]pyrimidine/4-azidopyrimidine 24T/24A. These photolysis results as well as those of the previously reported thermal ring contraction of (15)N-labeled 2-pyrazinyl- and 4-pyrimidylnitrenes to 1-cyanoimidazoles can all be rationalized in terms of selective ring opening of 21 or nitrine 10 to a nitrile ylide zwitterion 28 prior to formation of the final products, 11 and 22. The results are supported by high-level ab initio and DFT calculations (CASPT2-CASSCF(6,6), G3(MP2), and B3LYP/6-31+G) of the energies and IR spectra of the intermediates and products. PMID:12444636

  4. Discovery of a series of 8-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-morpholino-4-oxo-chromene-6-carboxamides as PI3Kβ/δ inhibitors for the treatment of PTEN-deficient tumours.

    PubMed

    Barlaam, Bernard; Cosulich, Sabina; Degorce, Sébastien; Fitzek, Martina; Green, Stephen; Hancox, Urs; Lambert-van der Brempt, Christine; Lohmann, Jean-Jacques; Maudet, Mickaël; Morgentin, Rémy; Péru, Aurélien; Plé, Patrick; Saleh, Twana; Ward, Lara; Warin, Nicolas

    2016-05-01

    We report the discovery and optimisation of a series of 8-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-morpholino-4-oxo-chromene-6-carboxamides, leading to compound 16 as a potent and selective PI3Kβ/δ inhibitor: PI3Kβ cell IC50 0.012μM (in PTEN null MDA-MB-468 cell) and PI3Kδ cell IC50 0.047μM (in Jeko-1 B-cell), with good pharmacokinetics and physical properties. In vivo, 16 showed profound pharmacodynamic modulation of AKT phosphorylation in a mouse PTEN-deficient PC3 prostate tumour xenograft after a single oral dose and gave excellent tumour growth inhibition in the same model after chronic oral dosing. Compound 16 was selected as a preclinical candidate for the treatment of PTEN-deficient tumours. PMID:26996374

  5. Bridging nitrate groups in [Mn(4)O(3)(NO(3))(O(2)CMe)(3)(R(2)dbm)(3)] (R = H, Et) and [Mn(4)O(2)(NO(3))(O(2)CEt)(6)(bpy)(2)](ClO(4)): acidolysis routes to tetranuclear manganese carboxylate complexes.

    PubMed

    Aromí, Guillem; Bhaduri, Sumit; Artús, Pau; Folting, Kirsten; Christou, George

    2002-02-25

    New synthesis procedures are described to tetranuclear manganese carboxylate complexes containing the [Mn(4)O(2)](8+) or [Mn(4)O(3)X](6+) (X(-) = MeCO(2)(-), F(-), Cl(-), Br(-), NO(3)(-)) core. These involve acidolysis reactions of [Mn(4)O(3)(O(2)CMe)(4)(dbm)(3)] (1; dbm is the anion of dibenzoylmethane) or [Mn(4)O(2)(O(2)CEt)(6)(dbm)(2)] (8) with HX (X(-) = F(-), Cl(-), Br(-), NO(3)(-)); high-yield routes to 1 and 8 are also described. The X(-) = NO(3)(-) complexes [Mn(4)O(3)(NO(3))(O(2)CR)(3)(R'(2)dbm)(3)] (R = Me, R' = H (6); R = Me, R' = Et (7); R = Et, R' = H (12)) represent the first synthesis of the [Mn(4)O(3)(NO(3))](6+) core, which contains an unusual eta(1):mu(3)-NO(3)(-) group. Treatment of known [Mn(4)O(2)(O(2)CEt)(7)(bpy)(2)](ClO(4)) with HNO(3) gives [Mn(4)O(2)(NO(3))(O(2)CEt)(6)(bpy)(2)](ClO(4)) (15) containing a eta(1):eta(1):mu-NO(3)(-) group bridging the two body Mn(III) ions of the [Mn(4)O(2)](8+) butterfly core. Complex 7 x 4CH(2)Cl(2) crystallizes in space group P2(1)2(1)2(1) with (at -168 degrees C) a = 21.110(3) A, b = 22.183(3) A, c = 15.958(2) A, Z = 4, and V = 7472.4(3) A(3). Complex 15 x (3)/(2)CH(2)Cl(2) crystallizes in space group P2(1)/c with (at -165 degrees C) a = 26.025(4) A, b = 13.488(2) A, c = 32.102(6) A, beta = 97.27(1) degrees, Z = 8, and V = 11178(5) A(3). Complex 7 contains a [Mn(4)(mu(3)-O)(3)(mu(3)-NO(3))](6+) core (3Mn(III), Mn(IV)) as seen for previous [Mn(4)O(3)X](6+) complexes. Complex 15 contains a butterfly [Mn(4)(mu(3)-O)(2)](8+) core. (1)H NMR spectra have been recorded for all complexes reported in this work and the various resonances assigned. All complexes retain their structural integrity on dissolution in chloroform and dichloromethane. Magnetic susceptibility (chi(M)) data were collected on 12 in the 5-300 K range in a 10.0 kG (1 T) field. Fitting of the data to the theoretical chi(M) vs T expression appropriate for a [Mn(4)O(3)X](6+) complex of C(3)(v)() symmetry gave J(34) = -23.9 cm(-)(1), J(33) = 4.9 cm

  6. 4-(4-Chloro­phen­yl)-1-[3-(4-fluoro­benzo­yl)prop­yl]-4-hydroxy­piperidin-1-ium 2,4,6-trinitro­phenolate (haloperidol picrate)

    PubMed Central

    Jasinski, Jerry P.; Butcher, Ray J.; Hakim Al-Arique, Q. N. M.; Yathirajan, H. S.; Narayana, B.

    2009-01-01

    In the title salt, C21H24ClFNO2 +·C6H2N3O7 −, the dihedral angle between the aromatic rings in the cation is 16.5 (1)°. The piperidium ring adopts a slightly distorted chair conformation. Strong hydrogen-bonding inter­actions occur between the N—H and O—H functions of the 4-hydroxy­piperidin-1-ium ring and the phenolate and p-NO2 O atoms of the picrate anion. In addition, a variety of weak C—H⋯O and π–π ring inter­actions between cations and cation–anion neighbors [centroid–centroid distances = 3.597 (1) and 3.848 (10) Å] further consolidate the packing. PMID:21577866

  7. Synthesis, characterization stereochemistry and anti-bacterial evaluation of certain N-acyl-c-3,t-3-dimethyl-r-2,c-6-diphenylpiperidin-4-ones

    NASA Astrophysics Data System (ADS)

    Ponnuswamy, S.; Kayalvizhi, R.; Jamesh, M.; Uma Maheswari, J.; Thenmozhi, M.; Ponnuswamy, M. N.

    2016-09-01

    A new series of N-acyl-c-3,t-3-dimethyl-r-2,c-6-diphenylpiperidin-4-ones 2-6 has been synthesized and characterized using IR, mass, 1H, 13C, DEPT and 2D (COSY and HSQC) NMR spectral techniques. The NMR spectral data indicate that the N-acylpiperidin-4-ones 2-6 prefer to exist in a distorted boat conformation B1 with coplanar orientation of N-C=O moiety. The stereodynamics of these systems have been studied by recording the dynamic 1H NMR spectra of compound 4, and the energy barrier for N-CO rotation is determined to be 52.75 kJ/mol. Furthermore the compounds 1-5 show significant antibacterial activity.

  8. 40 CFR 721.10078 - Butanamide, 2-[(2-methoxy-4-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo-, 4-[(17-substituted-3,6,9...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Butanamide, 2- -N-(2-methoxyphenyl)-3-oxo-, 4- phenyl derivs., hydrochlorides (generic). 721.10078 Section 721.10078 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses...

  9. 40 CFR 721.10078 - Butanamide, 2-[(2-methoxy-4-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo-, 4-[(17-substituted-3,6,9...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Butanamide, 2- -N-(2-methoxyphenyl)-3-oxo-, 4- phenyl derivs., hydrochlorides (generic). 721.10078 Section 721.10078 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses...

  10. 40 CFR 721.10078 - Butanamide, 2-[(2-methoxy-4-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo-, 4-[(17-substituted-3,6,9...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Butanamide, 2- -N-(2-methoxyphenyl)-3-oxo-, 4- phenyl derivs., hydrochlorides (generic). 721.10078 Section 721.10078 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses...

  11. 40 CFR 721.10078 - Butanamide, 2-[(2-methoxy-4-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo-, 4-[(17-substituted-3,6,9...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Butanamide, 2- -N-(2-methoxyphenyl)-3-oxo-, 4- phenyl derivs., hydrochlorides (generic). 721.10078 Section 721.10078 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses...

  12. 40 CFR 721.10078 - Butanamide, 2-[(2-methoxy-4-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo-, 4-[(17-substituted-3,6,9...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Butanamide, 2- -N-(2-methoxyphenyl)-3-oxo-, 4- phenyl derivs., hydrochlorides (generic). 721.10078 Section 721.10078 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses...

  13. Crystal structure of hexa-prop-2-en-1-yl 4,4',4'',4''',4'''',4'''''-[1,3,5,2λ(5),4λ(5),6λ(5)-tri-aza-triphosphinine-2,2,4,4,6,6-hexa-yl-hexa-kis-(-oxy)]hexa-benzoate.

    PubMed

    Zhu, Jing; Li, Qian; Zheng, Fu-Wei; He, Juan; Qu, Ling-Bo

    2015-12-01

    In the title compound, C60H54N3O18P3, the central phosphazene ring is essentially planar, with an r.m.s. deviation of the six fitted atoms of 0.068 Å. The P-N bond lengths are within the narrow range 1.575 (2)-1.585 (2) Å, indicating the electrons are delocalized within the ring. The two ethenyl benzoate substituents on each P atom are located up and down with respect to the plane of the central P3N3 ring. The atoms of two terminal propenyl groups are disordered over two sets of sites, with refined site-occupancy ratios of 0.249 (12):0.751 (12) and 0.476 (9):0.524 (9). No intermolecular interactions are observed. PMID:26870548

  14. Poly[[triaqua-(μ(3)-4-oxidopyridine-2,6-dicarboxyl-ato)holmium(III)] mono-hydrate].

    PubMed

    Gao, Zhu-Qing; Lv, Dong-Yu; Gu, Jin-Zhong; Li, Hong-Jin

    2011-06-01

    In the title coordination polymer, {[Ho(C(7)H(2)NO(5))(H(2)O)(3)]·H(2)O}(n), the Ho(III) atom is eight-coordinated by a tridentate 4-oxidopyridine-2,6-dicarboxyl-ate trianion, two monodentate anions and three water mol-ecules, forming a distorted bicapped trigonal-prismatic HoNO(7) coordination geometry. The anions bridge adjacent Ho(III) ions into double chains. Adjacent chains are further connected into sheets. O-H⋯O hydrogen bonds involving both coordinated and uncoordinated water mol-ecules generate a three-dimensional supra-molecular framework. PMID:21754633

  15. Click-modified hexahomotrioxacalix[3]arenes as fluorometric and colorimetric dual-modal chemosensors for 2,4,6-trinitrophenol.

    PubMed

    Wu, Chong; Zhao, Jiang-Lin; Jiang, Xue-Kai; Ni, Xin-Long; Zeng, Xi; Redshaw, Carl; Yamato, Takehiko

    2016-09-14

    A new type of chemosensor-based approach to the detection of 2,4,6-trinitrophenol (TNP) is described in this paper. Two hexahomotrioxacalix[3]arene-based chemosensors 1 and 2 were synthesized through click chemistry, which exhibited high binding affinity and selectivity toward TNP as evidenced by UV-vis and fluorescence spectroscopy studies. (1)H NMR titration analysis verified that CH⋯O hydrogen bonding is demonstrated as the mode of interaction, which possibly facilitates effective charge-transfer. PMID:27566358

  16. Parallel Synthesis of 1,6-Disubstituted-1,2,4-Triazin-3-Ones on Solid-Phase

    PubMed Central

    Hu, Miao; Huang, Wei; Giulianotti, Marc A.; Houghten, Richard A.; Yu, Yongping

    2013-01-01

    A parallel solid-phase synthesis of 1,6-disubstituted-1,2,4-triazin-3-ones from MBHA resin is described. The reduction of resin-bound nitrosamino acids provides hydrazines efficiently without affecting the amide bond. The trityl protected hydrazine is then reduced with borane, and cyclized with 1,1-carbonyldiimidazole. The desired products are cleaved from their solid support and obtained in good yield and purity. This methodology is of value for the rapid parallel preparation of these potentially bioactive molecules. PMID:23750635

  17. Synthesis, structural characterization and computational studies of (E)-4-bromo-2-((3-chlorophenylimino)methyl)-6-ethoxyphenol

    NASA Astrophysics Data System (ADS)

    Özek Yıldırım, Arzu; Albayrak Kaştaş, Çiğdem; Gülsu, Murat

    2016-01-01

    The present work reports on synthesis, single crystal X-ray diffraction, FT-IR, Uv-Vis., 1H and 13C NMR and theoretical calculations of the (E)-4-bromo-2-((3-chlorophenylimino)methyl)-6-ethoxyphenol compound. This study mainly focused on prototropic tautomerism and intramolecular proton transfer of (E)-4-bromo-2-((3-chlorophenylimino)methyl)-6-ethoxyphenol in solvent media and in solid state. X-ray and FT-IR studies clearly reveals that the title compound exist in the enol form in solid state. Due to the dependence of prototropic tautomerism on solvent types, UV-Vis. spectra of the title compound were recorded in benzene, in chloroform and in ethanol. With the aid of theoretical calculations, important bands in the electronic spectrum were defined by means of frontier molecular orbitals. Intramolecular proton transfer process on the O-H…N hydrogen bond and transition state structure during the transfer process were investigated by scan calculations in the vacuum and in the different solvents. 1H and 13C NMR spectra were recorded in CDCl3 and detailed interpretation have been made on the basis of the theoretical calculations. Also, the stabilization energies of the title compound were computed by using second-order perturbation theory in order to investigate the intra- and inter-molecular interactions, interaction among bonds, conjugative interactions. Nonlinear optical property calculations of the compound indicate that the material can be used as a NLO material.

  18. 2,6-Dihy-droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate.

    PubMed

    Garcia-Grajeda, Blanca A; Höpfl, Herbert; Guerrero-Alvarez, Jorge A; Campos-Gaxiola, José J; Cruz-Enríquez, Adriana

    2014-04-01

    The asymmetric unit of the title compound, C12H10BNO5·0.67H2O, contains three independent pyridinylboronic acid esters adopting zwitterionic forms and two water mol-ecules. The six-membered heterocyclic rings in the boronic esters have half-chair conformations and the deviations of the B atoms from the boronate mean planes range from 0.456 (3) to 0.657 (3) Å. All of the B atoms have tetra-hedral coordination environments, with B-O and B-C bond lengths of 1.446 (4)-1.539 (3) and 1.590 (5)-1.609 (5) Å, respectively. In the crystal, the ester and water mol-ecules are linked into a three-dimensional network by a large number of O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds. The crystal packing is further accomplished by π-π inter-actions, with centroid-centroid distances of 3.621 (4)-3.787 (4) Å. PMID:24826112

  19. 2,6-Dihy­droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate

    PubMed Central

    Garcia-Grajeda, Blanca A.; Höpfl, Herbert; Guerrero-Alvarez, Jorge A.; Campos-Gaxiola, José J.; Cruz-Enríquez, Adriana

    2014-01-01

    The asymmetric unit of the title compound, C12H10BNO5·0.67H2O, contains three independent pyridinylboronic acid esters adopting zwitterionic forms and two water mol­ecules. The six-membered heterocyclic rings in the boronic esters have half-chair conformations and the deviations of the B atoms from the boronate mean planes range from 0.456 (3) to 0.657 (3) Å. All of the B atoms have tetra­hedral coordination environments, with B—O and B—C bond lengths of 1.446 (4)–1.539 (3) and 1.590 (5)–1.609 (5) Å, respectively. In the crystal, the ester and water mol­ecules are linked into a three-dimensional network by a large number of O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds. The crystal packing is further accomplished by π–π inter­actions, with centroid–centroid distances of 3.621 (4)–3.787 (4) Å. PMID:24826112

  20. Optical-absorption spectra, crystal-field energy levels, and transition line strengths of holmium in trigonal Na3[Ho(C4H4O5)3].2NaClO4.6H2O

    NASA Astrophysics Data System (ADS)

    Moran, D. M.; de Piante, Anne; Richardson, F. S.

    1990-08-01

    Locations and assignments of 105 crystal-field levels are reported for Ho3+ in the trigonal Na3[Ho(oxydiacetate)3].2NaClO4.6H2O system. These levels were located and assigned from transitions observed in axial and σ- and π-polarized orthoaxial absorption spectra obtained on single-crystal samples at temperatures between 5 and 295 K. The absorption measurements spanned the 8000-37 000-cm-1 spectral region, and the assigned energy levels derive from 23 different [SL]J multiplet manifolds of the 4f10 electronic configuration of Ho3+, with principal SL parentages derived from nine different Russell-Saunders terms (5I, 5F, 5S, 3K, 5G,3H, 3L, 3M, and 5D). The empirical energy-level data are analyzed in terms of a parametrized model Hamiltonian for the 4f10 electronic configuration, assumed to be perturbed by a crystal field of trigonal dihedral (D3) symmetry. Parametric fits of calculated-to-empirical energy-level data yield a rms deviation of ~9 cm-1 (between calculated and observed energies). The Hamiltonian parameter values obtained from these energy-level analyses are compared with results obtained from similar analyses of Ho3+ in other crystals and of other lanthanide (M3+) ions in the Na3[M(oxydiacetate)3].2NaClO4.6H2O system. In addition to energy-level locations and assignments, quantitatively determined line strengths are reported for 42 transitions observed in the axial absorption spectra at 10 K, and for 19 transitions observed in the π-polarized orthoaxial absorption spectra at 10 K. Fifty of these transitions originate from the ground crystal-field level of the 5I8 (ground) multiplet, and eleven originate from the second crystal-field level (located 14 cm-1 above ground) of 5I8.

  1. Low-temperature conducting state in two candidate topological Kondo insulators: SmB6 and Ce3Bi4Pt3

    NASA Astrophysics Data System (ADS)

    Wakeham, N.; Rosa, P. F. S.; Wang, Y. Q.; Kang, M.; Fisk, Z.; Ronning, F.; Thompson, J. D.

    2016-07-01

    We have investigated the low-temperature conducting state of two Kondo insulators, SmB6 and Ce3Bi4Pt3 , which have been theoretically predicted to host topological surface states. Through comparison of the specific heat of as-grown and powdered single crystals of SmB6, we show that the residual term that is linear in temperature is not dominated by any surface state contribution, but rather is a bulk property. In Ce3Bi4Pt3 , we find that the Hall coefficient is independent of sample thickness, which indicates that conduction at low temperatures is dominated by the bulk of the sample, and not by a surface state. The low-temperature resistivity of Ce3Bi4Pt3 is found to monotonically decrease with low concentrations of disorder introduced through ion irradiation. This is in contrast to SmB6, which is again indicative of the contrasting origins of the low-temperature conduction. In SmB6, we also show that the effect of low concentrations of irradiation damage of the surface with Fe+ ions is qualitatively consistent with damage with nonmagnetic ions.

  2. Luminescence intensity enhancement of Eu2+ and Eu3+ by Tb3+ in LiLa9(SiO4)6O2

    NASA Astrophysics Data System (ADS)

    Xie, Mubiao; Zhu, Guoxian; Pan, Rongkai; Li, Dongyu; Hou, Dejian

    2016-06-01

    Novel yellow-emitting phosphors LiLa9(SiO4)6O2: 0.05Eu, xTb (x  =  0, 0.01, 0.03, 0.02, 0.04, 0.06, 0.08, 0.10) were prepared by a solid-state reaction in a CO-reducing atmosphere. The excitation and emission spectra, and the fluorescence decays were measured and discussed in detail. The fluorescence spectra results of sample LiLa9(SiO4)6O2: 0.05Eu reveal that still a small amount of Eu3+ ions are detected in the LiLa9(SiO4)6O2 host. The introduction of Tb3+ ions can enhance the emission intensity of LiLa9(SiO4)6O2: 0.05Eu under near-ultraviolet light excitation but they do not vary the emission color much. The results indicate that the yellow-emitting phosphors LiLa9(SiO4)6O2: Eu, Tb can be considered as potential phosphor-converted materials for n-UV white light-emitting diodes.

  3. N,N-Diethyl-anilinium 5-(2,4-dinitro-phen-yl)-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

    PubMed

    Kalaivani, Doraisamyraja; Mangaiyarkarasi, Govindan

    2013-01-01

    The asymmetric unit of the title mol-ecular salt, C10H16N(+)·C10H5N4O7(-) (trivial name: N,N-diethyl-anilinium 2,4-dinitro-phenyl-barbiturate), comprises two anion-cation units. In the anions, the dinitro-phenyl ring and the mean plane of the barbiturate ring [planar to within 0.011 (2) and 0.023 (2) Å in the two anions] are inclined to one another by 41.47 (9) and 45.12 (9)°. In the crystal, the anions are linked via strong N-H⋯O hydrogen bonds, forming chains propagating along [10-1]. Within the chains, adjacent inversion-related anionic barbiturate entities are joined through R2(2)(8) ring motifs. The cations are linked to the chains via N-H⋯O hydrogen bonds. The chains are linked via a number of C-H⋯O inter-actions, forming a three-dimensional structure. PMID:23476417

  4. Calorimetric, spectroscopic and structural investigations of phase polymorphism in [Ru(NH{sub 3}){sub 6}](BF{sub 4}){sub 3}. Part I

    SciTech Connect

    Dolega, Diana; Mikuli, Edward; Inaba, Akira; Gorska, Natalia; Holderna-Natkaniec, Krystyna; Nitek, Wojciech

    2013-01-15

    Four crystalline phases of the coordination compound [Ru(NH{sub 3}){sub 6}](BF{sub 4}){sub 3} are identified by adiabatic calorimetry. Three phase transitions, one at T{sub C3}(IV{yields}III)=30.7 K, the second at T{sub C2}(III{yields}II)=91.7 K (both accompanied by comparable entropy changes 3.0 and 3.1 J K{sup -1} mol{sup -1}, respectively) and the third at T{sub C1}(II{yields}I)=241.6 K (accompanied by an entropy change of 8.1 J K{sup -1} mol{sup -1}) were discovered. X-ray single crystal diffraction (at 293 K) demonstrates that phase I is a highly dynamic disordered cubic phase (Fm3{sup Macron }m, No. 225) with two types of BF{sub 4}{sup -} anions differing in a degree of disorder. In phase II (at 170 K) the structure remains cubic (Ia3{sup Macron }, No. 206), with two different types of cations and four different types of anions. Splitting of certain IR bands connected with NH{sub 3} ligands at the observed phase transitions suggests a lowering of the symmetry of the [Ru(NH{sub 3}){sub 6}]{sup 3+} complex cation. Both NH{sub 3} ligands and BF{sub 4}{sup -} anions perform fast reorientations ({tau}{sub R} Almost-Equal-To 10{sup -12} s), which are significantly slowed down below the phase transition at T{sub C3}. {sup 1}H NMR studies led to estimate the values of the activation energy of NH{sub 3} ligands reorientation in the phases II and I as equal to {approx}8 kJ mol{sup -1}. In phase I the whole hexammineruthenium(III) cations reorientation as a tumbling process can be noticed. The activation energy value of this motion is {approx}24 kJ mol{sup -1}. {sup 19}F NMR studies give the values of the activation energy of BF{sub 4}{sup -} anions reorientation as {approx}6 kJ mol{sup -1}. Above the phase transition temperature half of BF{sub 4}{sup -} anions perform a tumbling motion with E{sub a} Almost-Equal-To 8 kJ mol{sup -1}. - Graphical abstract: A series of complementary methods, such as Adiabatic Calorimetry, Differential Scanning Calorimetry, Fourier

  5. Oxygen vacancies influenced interfacial coupling effect in epitaxial Fe2.6V0.4O4/BiFeO3 multiferroic heterostructures

    NASA Astrophysics Data System (ADS)

    Jin, C.; Wang, L. Y.; Zheng, D. X.; Bai, H. L.

    2015-05-01

    Fully epitaxial Fe2.6V0.4O4(FVO)/BiFeO3(BFO) heterostructures were deposited on SrTiO3(001) substrates by magnetron sputtering. The microstructure of the heterostructures was studied using high-resolution transmission electron microscopy (HRTEM). In order to investigate the oxygen-vacancies-influenced interfacial coupling, the FVO layers were deposited on BFO films with various oxygen partial pressures. With the increase of oxygen vacancy contents, the exchange bias effects of the FVO/BFO heterostructures were significantly suppressed, showing weakened interfacial coupling. The possible mechanism is that the oxygen vacancies weaken the interface Fe3+(A)-O2--Fe3+(BFO) bonds by decreasing the bond angle.

  6. Anisotropic magnetodielectric coupling behavior of Ca3Co1.4Rh0.6O6 due to geometrically frustrated magnetism

    NASA Astrophysics Data System (ADS)

    Basu, Tathamay; Iyer, Kartik K.; Singh, Kiran; Mukherjee, K.; Paulose, P. L.; Sampathkumaran, E. V.

    2014-09-01

    We have investigated the magnetic, dielectric, and magnetodielectric (MDE) behavior of a geometrically frustrated spin-chain system, Ca3Co1.4Rh0.6O6 (related to Ca3CoRhO6), in the single crystalline form for different orientations. The results bring out that the magnetic behavior of this compound is by itself interesting in the sense that this compound exhibits an anisotropic glassy-like magnetic behavior with a huge frequency (ν) dependence of ac susceptibility (χ) peak for an orientation along the spin-chain in the range of 30-60 K; this behavior is robust to applications of large external magnetic fields (H) unlike in canonical spin-glasses. The temperature dependence of dielectric constant also shows strong ν-dependence with similar robustness to H. The isothermal H-dependent dielectric results at low temperatures establish anisotropic MDE coupling. It is intriguing to note that there is a "step" roughly at one-third of saturation values as in the case of isothermal magnetization curves for same temperatures (for orientation along spin-chain), a correlation hitherto unrealized for geometrically frustrated systems.

  7. 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.

  8. 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.

  9. Paeoniflorin suppresses IL-6/Stat3 pathway via upregulation of Socs3 in dendritic cells in response to 1-chloro-2,4-dinitrobenze.

    PubMed

    Shi, Dongmei; Wang, Qiong; Zheng, Hailin; Li, Dongmei; Shen, Yongnian; Fu, Hongjun; Li, Tianhang; Mei, Huan; Lu, Guixia; Qiu, Ying; Chen, Guanzhi; Liu, Weida

    2016-09-01

    Mounting evidence has suggested that inflammation is associated with IL-6/Stat3 pathway in dendritic cells (DCs) and Th17 cells, which are critical for development of allergic contact dermatitis (ACD). Paeoniflorin (PF) has been clinically proved to be effective in the treatment of inflammatory skin diseases such as ACD. We have previously demonstrated the effect of PF on DCs stimulated with 1-chloro-2,4-dinitrobenze (DNCB) and naïve CD4(+)CD45RA(+) T cells for Th17 cell differentiation. However, whether PF down-regulates IL-6/Stat3 in DCs and Th17 cells remains to be explored. In this study, we show clearly that PF markedly decreases IL-6/Stat3 in DCs stimulated with DNCB at both gene and protein levels compared with control DCs in vitro. Meanwhile, PF up-regulates suppressor of cytokine signaling 3 (Socs3). Such decreased expression of IL-6/Stat3 is abolished in DCs that were transfected with Socs3 short interfering RNA (siRNA). When mice CD4(+)CD45 RA(+) T cells were co-cultured with PF-treated DCs stimulated with/without DNCB, the gene expression of the Th17 cell markers such as retinoic acid-related orphan nuclear hormone receptor γt (RORγt), IL-17A, and IL-23R decreased, in accordance with the less secretions of IL-17 and IL-23 in vitro and in vivo. Finally, the suppressed Th17 differentiation induced by PF can be abolished by additional recombinant mouse IL-6. Our results suggest that the anti-inflammatory mechanisms introduced by depletion of Socs3 expression or inactivation of the negative regulator such as Socs3 may represent a promising strategy for the prevention of ACD. PMID:27236299

  10. LD50 value, phototoxicity and convulsion induction test of the new quinolone antibacterial agent (S)-10-[(S)-(8-amino-6-azaspiro[3,4]octan-6-yl)]-9-fluoro-2, 3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxyl ic acid hemihydrate in laboratory animals.

    PubMed

    Shimoda, K; Akahane, K; Nomura, M; Kato, M

    1996-06-01

    (S)-10-[(S)-(8-Amino-6-azaspiro[3,4]octan-6-yl)]-9-fluoro-2, 3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxyli c acid hemihydrate (CAS 151390-79-3, DV-7751a) a new quinolone antibacterial agent, was examined for LD50 value, phototoxicity and convulsion inducing potential in laboratory animals. A single oral administration of DV-7751a induced soft stool in rats at 1000 and 2000 mg/ kg and in monkeys at 250 mg/kg and vomiting in monkeys at 500 mg/kg or more. A single intravenous administration caused a decrease in locomotor activity, respiratory depression, convulsion, pulmonary edema and death in rats and mice. The LD50 values with oral administration were more than 2000 mg/ kg for rats and mice and more than 250 mg/kg for monkeys, and those with intravenous administration were 164.3 mg/kg for rats of both sexes at an injection rate of 2 ml/min, 118.8 mg/kg for male rats and 104 to 125 mg/kg for female rats at 0.5 ml/min, and 184.7 mg/kg for male mice and 187.4 mg/kg for female mice. DV-7751a showed very weak phototoxicity in mice after single oral administration of 600 mg/kg, followed by UVA irradiation, but no convulsion after oral administration of 200 or 1000 mg/kg in combination with 4-biphenylacetic acid at 400 mg/kg. PMID:8767355

  11. Synthesis of Substituted N-[4(5-Methyl/phenyl-1,3,4-oxadiazol-2-yl)-3,6-dihydropyridin-1(2H)-yl]benzamide/benzene Sulfonamides as Anti-Inflammatory and Anti-Cancer Agents

    PubMed Central

    Gangapuram, Madhavi; Redda, Kinfe K.

    2010-01-01

    Fourteen novel substituted N-[4(5-methyl/phenyl-1,3,4-oxadiazol-2-yl)-3,6-dihydropyridin-1(2H)-y1] benzamide/benzene sulfonamides (11a–n) were synthesized in fair to good yields via sodium borohydride reduction of the corresponding substituted N-(benzoylimino)-4-(5-methyl/5-phenyl-1,3,4-oxadiazol-2yl) pyridinium ylide (10a–n) in absolute ethanol. PMID:20526413

  12. InSAR analysis of the coseismic deformation of the August 11th, 2012 Ahar-Varzaghan (NW Iran) earthquakes (Mw 6.4 and 6.3)

    NASA Astrophysics Data System (ADS)

    Akoǧlu, Ahmet M.; Jónsson, Sigurjón; Çakır, Ziyadin; Zamani, Behzad; Karimzadeh, Sadra; Wang, Teng; Feng, Guangcai

    2014-05-01

    Northwestern Iran is part of a 2-km high plateau that results from the continental collision between the Arabian and Eurasian plates. The convergence is partitioned between thrust and strike-slip faults in the region (Copley and Jackson, 2006) like the right lateral North Tabriz Fault. On August 11, 2012, two earthquakes of magnitudes 6.4 and 6.3, causing a loss of 300 lives, occurred 10 minutes apart near the city of Ahar and about 40 km NE of Tabriz, which with 1.4 million inhabitants, is the 4th largest city of Iran. The locations and focal mechanism solutions of the shocks showed that at least the first shock with pure right lateral mechanism ruptured part of the Ahar fault, a prominent and major structure with a clear morphological expression in the topography. Our field observations revealed a surface rupture of ~11 km with a right lateral sense of displacement of up to 50 cm along the Ahar fault. However, a rupture length of 11 km is rather short to account for two earthquakes of magnitude 6.4 and 6.3 (Wells and Coppersmith, 1994). Thus, it is not clear whether this surface rupture was created by the first event only or partly by both since the sparse distribution of the regional seismic network does not allow a precise estimation of the earthquake epicenters. The second shock has a significant reverse component and a change in strike of nodal planes. However, no significant reverse slip was observed in the field. The second shock might therefore not have ruptured the surface or even taken place on its left lateral conjugate at depth. To resolve these issues and produce a detailed map of the corresponding surface deformation we use high-resolution scenes acquired from the Multi-Look Fine Beam mode of RADARSAT-2 which is the only SAR satellite that has gathered information over the epicentral region before and after the earthquakes. In the ascending coseismic interferogram more than 16 fringes are visible to the south of the fault zone indicating a line

  13. 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine inhibits proton motive force in energized liver mitochondria

    SciTech Connect

    Singh, Y.; Bhatnagar, R.; Sidhu, G.S.; Batra, J.K.; Krishna, G. )

    1989-05-15

    It is known that 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP), which induces Parkinson's-like disease in primates and humans, depletes hepatocytes of ATP and subsequently causes cell death. Incubation of rat liver mitochondria with MPTP and 1-methyl-4-phenyl pyridinium ion (MPP+) significantly inhibited incorporation of {sup 32}Pi into ATP. MPTP and MPP+ inhibited the development of membrane potential and pH gradient in energized rat liver mitochondria, suggesting that reduction of the proton motive force may have reduced ATP synthesis. Since deprenyl, an inhibitor of monoamine oxidase, prevented the formation of MPP+ and inhibited the decrease in membrane potential caused by MPTP, but not that caused by MPP+, these effects of MPTP, as well as cell death, probably were mediated by MPP+. This mechanism may play a role in the specific loss of dopaminergic neurons resulting in MPTP-induced Parkinson's disease.

  14. Crystal structure, DFT and HF calculations and radical scavenging activities of (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol

    NASA Astrophysics Data System (ADS)

    Alaşalvar, Can; Soylu, Mustafa Serkan; Güder, Aytaç; Albayrak, Çiğdem; Apaydın, Gökhan; Dilek, Nefise

    In this study, (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol has been synthesized and characterized by using X-ray technique and FT-IR experimentally and using B3LYP/6-31G(d,p) and HF/6-31G(d,p) methods theoretically. The intermolecular and intramolecular interactions of the title compound have been determined according to X-ray results. The molecular geometry, vibrational frequencies of the title compound in the ground state have been calculated using the density functional B3LYP and HF method with the 6-31G(d,p) basis set and calculated bond parameters and vibrational frequencies values show good agreement with experimental values. Theoretical and experimental results show that tautomeric form of the structure is phenol-imine form. Besides HOMO-LUMO energy gap, molecular electrostatic potential map were performed at B3LYP/6-31G(d,p) level. It is worthy note of that, the free radical scavenging activities of the title compound were assessed using DPPHrad , DMPDrad +, and ABTSrad + assays. The obtained results show that the title compound has effective DPPHrad (SC50 2.61 ± 0.09 μg/mL), DMPDrad + (SC50 2.82 ± 0.14 μg/mL), and ABTSrad + (SC50 4.91 ± 0.18 μg/mL) radical scavenging activities when compared with standard antioxidants (BHA, rutin, and trolox).

  15. Effect of Electron Beam Freeform Fabrication (EBF3) Processing Parameters on Composition of Ti-6-4

    NASA Technical Reports Server (NTRS)

    Lach, Cynthia L.; Taminger, Karen; Schuszler, A. Bud, II; Sankaran, Sankara; Ehlers, Helen; Nasserrafi, Rahbar; Woods, Bryan

    2007-01-01

    The Electron Beam Freeform Fabrication (EBF3) process developed at NASA Langley Research Center was evaluated using a design of experiments approach to determine the effect of processing parameters on the composition and geometry of Ti-6-4 deposits. The effects of three processing parameters: beam power, translation speed, and wire feed rate, were investigated by varying one while keeping the remaining parameters constant. A three-factorial, three-level, fully balanced mutually orthogonal array (L27) design of experiments approach was used to examine the effects of low, medium, and high settings for the processing parameters on the chemistry, geometry, and quality of the resulting deposits. Single bead high deposits were fabricated and evaluated for 27 experimental conditions. Loss of aluminum in Ti-6-4 was observed in EBF3 processing due to selective vaporization of the aluminum from the sustained molten pool in the vacuum environment; therefore, the chemistries of the deposits were measured and compared with the composition of the initial wire and base plate to determine if the loss of aluminum could be minimized through careful selection of processing parameters. The influence of processing parameters and coupling between these parameters on bulk composition, measured by Direct Current Plasma (DCP), local microchemistries determined by Wavelength Dispersive Spectrometry (WDS), and deposit geometry will also be discussed.

  16. Crystal structure of 2-[(3aS,6R)-3,3,6-trimethyl-3,3a,4,5,6,7-hexa­hydro-2H-indazol-2-yl]thia­zol-4(5H)-one

    PubMed Central

    Ousidi, Abdellah N’ait; Itto, My Youssef Ait; Auhmani, Aziz; Riahi, Abdelkhalek; Daran, Jean-Claude; Abdelwahed, Auhmani

    2016-01-01

    The title compound, C13H19N3OS, is a new thia­zolidin-4-one derivative prepared and isolated as the pure (3aS,6R)-diastereisomer from (R)-thio­semicarbazone pulegone. It crystallized with two independent mol­ecules (A and B) in the asymmetric unit. The compound is composed of a hexhydro­indazole ring system (viz. a five-membered di­hydro­pyrazole ring fused to a cyclo­hexyl ring) with a thia­zole-4-one ring system attached to one of the pyrazole N atoms (at position 2). The overall geometry of the two mol­ecules differs slightly, with the mean planes of the pyrazole and thia­zole rings being inclined to one another by 10.4 (1)° in mol­ecule A and 0.9 (1)° in mol­ecule B. In the crystal, the A and B mol­ecules are linked via C—H⋯O hydrogen bonds, forming slabs parallel to the ab plane. There are C—H⋯π inter­actions present within the layers, and between the layers, so forming a three-dimensional structure. PMID:27006801

  17. Crystal structure of 2-[(3aS,6R)-3,3,6-trimethyl-3,3a,4,5,6,7-hexa-hydro-2H-indazol-2-yl]thia-zol-4(5H)-one.

    PubMed

    Ousidi, Abdellah N'ait; Itto, My Youssef Ait; Auhmani, Aziz; Riahi, Abdelkhalek; Daran, Jean-Claude; Abdelwahed, Auhmani

    2016-03-01

    The title compound, C13H19N3OS, is a new thia-zolidin-4-one derivative prepared and isolated as the pure (3aS,6R)-diastereisomer from (R)-thio-semicarbazone pulegone. It crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The compound is composed of a hexhydro-indazole ring system (viz. a five-membered di-hydro-pyrazole ring fused to a cyclo-hexyl ring) with a thia-zole-4-one ring system attached to one of the pyrazole N atoms (at position 2). The overall geometry of the two mol-ecules differs slightly, with the mean planes of the pyrazole and thia-zole rings being inclined to one another by 10.4 (1)° in mol-ecule A and 0.9 (1)° in mol-ecule B. In the crystal, the A and B mol-ecules are linked via C-H⋯O hydrogen bonds, forming slabs parallel to the ab plane. There are C-H⋯π inter-actions present within the layers, and between the layers, so forming a three-dimensional structure. PMID:27006801

  18. Immobilization of Cu(II) in KIT-6 supported Co3O4 and catalytic performance for epoxidation of styrene

    NASA Astrophysics Data System (ADS)

    Li, Baitao; Luo, Xin; Zhu, Yanrun; Wang, Xiujun

    2015-12-01

    KIT-6 is a cage type three dimensional cubic mesoporous silicate with Ia3d type structure, which shows scintillating promise in nanocasting, surface functionality, metal incorporation, and pharmaceutics. Nevertheless, little attention was paid to its application as support in heterogeneous catalysts. Cu-containing cobaltosic oxide spinel composite supported by mesoporous silica KIT-6 was synthesized via impregnation method and subsequent calcination under different temperatures. The prepared ordered materials were characterized by X-ray diffraction, N2 adsorption-desorption, transmission electron microscopy, atomic adsorption spectroscopy, Raman spectroscopy, and X-ray photoelectron spectroscopy. The results showed that Cu2+ was successfully embedded in spinel structure when calcined at 550 °C, in contrast, the samples through thermal treatment at 250 °C remained hybrid composition of CuO and Co3O4. Catalytic performance of mesoporous materials was evaluated for epoxidation of styrene in the presence of tert-butylhydroperoxide as oxidant. Among a range of prepared materials, a significant enhancement in styrene conversion and selectivity of styrene oxide was obtained for Cu-spinel catalysts, in comparison with hybrid oxide. A dramatic decrease in catalytic activities was found while KIT-6 support was removed, due to the partial destruction of ordered structure of Cu-Co oxide. Consequently, the catalytic behaviors were chiefly ascribed to copper species and their textural properties.

  19. Lipophilic and hydrophilic esters of 4-acetyl-2-(2-hydroxyethyl)-5,6-bis(4-chlorophenyl)-2H-pyridazin-3-one as antihypertensive agents.

    PubMed

    Fogt, S W; Scozzie, J A; Heilman, R D; Powers, L J

    1980-12-01

    In an attempt to enhance the antihypertensive activity of 4-acetyl-2-(2-hydroxyethyl)-5,6-bis(4-chlorophenyl)-2H-pyridazin-3-one, 1, a series of lipophilic and hydrophilic esters was synthesized. These derivatives possessed increased lipid and aqueous solubility, respectively. The esters, in general, cause a larger blood-pressure drop than 1 when tested at high doses in the spontaneously hypertensive rat (SHR) model. At lower doses the antihypertensive activity is the same as with 1. PMID:7452699

  20. 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles: identification of a potent Aurora kinase inhibitor with a favorable antitumor kinase inhibition profile.

    PubMed

    Fancelli, Daniele; Moll, Jürgen; Varasi, Mario; Bravo, Rodrigo; Artico, Roberta; Berta, Daniela; Bindi, Simona; Cameron, Alexander; Candiani, Ilaria; Cappella, Paolo; Carpinelli, Patrizia; Croci, Walter; Forte, Barbara; Giorgini, Maria Laura; Klapwijk, Jan; Marsiglio, Aurelio; Pesenti, Enrico; Rocchetti, Maurizio; Roletto, Fulvia; Severino, Dino; Soncini, Chiara; Storici, Paola; Tonani, Roberto; Zugnoni, Paola; Vianello, Paola

    2006-11-30

    The optimization of a series of 5-phenylacetyl 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole derivatives toward the inhibition of Aurora kinases led to the identification of compound 9d. This is a potent inhibitor of Aurora kinases that also shows low nanomolar potency against additional anticancer kinase targets. Based on its high antiproliferative activity on different cancer cell lines, favorable chemico-physical and pharmacokinetic properties, and high efficacy in in vivo tumor models, compound 9d was ultimately selected for further development. PMID:17125279

  1. Cyclophosphazenic cryptands: serendipitous architectures from aminolysis of N 3P 3C1 6 by 4,11-dioxatetradecane-1,14-diamine

    NASA Astrophysics Data System (ADS)

    Zanin, Bruno; Scheidecker, Sylvie; Sournies, François; Labarrel, Jean-François

    1991-06-01

    The reaction "at rest" (i.e. without any magnetic stirring) of N 3P 3C1 6 with the 4,11-dioxatetra- decane-1,14-diamine (coded as 30603) in a heterogeneous medium (interface process) of toluene and a saturated water solution of sodium carbonate leads stereospecifically to a trans monocyclo- phosphazenic 19-crown-ether species ( trans-ANSA 30603). In the same conditions, shortest oxodiamines yield pure SPIRO loop configurations. The same reaction gives stereoselectively the bridged BINO (30603) architecture as soon as the reactional medium (homogeneous or hetero- geneous) is stirred. The trans-ANSA (30603) is preferred to the cis one by 4 kcal mol -1 and then it appears as the common configuration which may be expected upon reaction "at rest" of very long oxodiamines on N 3P 3C1 6. The specific behaviour of 30603 is elucidated in terms of geomet- rical and electronic peculiarities of the oxodiamine in question.

  2. 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.

  3. Acute Effects of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) or Paraquat on Core Temperature in C57BL/6J Mice

    PubMed Central

    Jiao, Yun; Dou, Yuchen; Lockwood, Georgina; Pani, Amar; Jay Smeyne, Richard

    2015-01-01

    Abstract Background: MPTP and paraquat are two compounds that have been used to model Parkinson’s disease in mice. Previous studies in two non-traditional strains of mice have shown that a single dose of MPTP can induce changes in body temperature, while the effects of paraquat have not been examined. Examination of body temperature is important since small fluctuations in an animal’s core temperature can significantly affect drug metabolism, and if significant enough can even culminate in an animal’s death. Objective: To determine how external heating can alter the survival of C57BL/6J mice following MPTP administration. Methods: In this study, we examine the effects of MPTP (4×20 mg/kg, 2 hours apart) and paraquat (2×10 mg/kg/week for 3 weeks) on core temperature of C57BL/6J mice. Correlations of purine and catecholamine levels were also done in mice treated with MPTP. Results: We find that MPTP induces a significant hypothermia in C57BL/6J mice that reduces their core temperature below the limit of fatal hypothermia. Unlike MPTP, paraquat did not induce a significant hypothermia. Placement of animals on heating pads significantly abrogates the loss of core temperature. In both heated and non-heated conditions, mice treated with MPTP showed a significant depletion of ATP within 2 hours of administration in both striatum and SN that started to recover 2 hours after MPTP administration was complete. Striatal DA and DOPAC are significantly reduced starting 46 hours after MPTP. Conclusions: The fatal hypothermic effects of MPTP can be abrogated through use of external heating. PMID:25633843

  4. Parallel solution phase synthesis of 3,6,7-4(3H)-quinazolinones and evaluation of their antitumor activities against human cancer.

    PubMed

    Wu, Hao; Xie, Xilei; Liu, Gang

    2010-05-10

    Three diversity points of 4(3H)-quinazolinone are introduced at the 3-, 6-, and 7-positions with an efficient parallel solution-phase synthetic method. A one-pot synthesis was developed that gave the key intermediate in high yield. Five hit compounds exhibit preferable activities against a panel of human tumor cell lines, which pointed out preliminary structure-activity relationships. PMID:20196566

  5. Synthesis and properties of amides of 1-benzyl-3-methyl- and 1-butyl-3-phenyl-7-methyl-4-oxo-2-thioxo (2,4-dioxo)-1,2,3,4-tetrahydropyrido-[2,3-d]pyrimidine-6-carboxy lic acids.

    PubMed

    Sladowska, H; Zawisza, T

    1986-12-01

    Amides of 1-benzyl-3,7-dimethyl-4-oxo-2-thioxo-1,2,3,4- tetrahydropyrido[2,3]pyrimidine-6-carboxylic acid were obtained by the condensation of ammonia, primary and secondary cyclic amines with the corresponding acid chloride. As by - products amides of 1-benzyl-3,7-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyr imidine-6- carboxylic acid were isolated as a result of desulfuration. The same reaction performed with chloride of 1-butyl-7-methyl-3-phenyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyri do[2,3- d]pyrimidine-6-carboxylic acid gave mainly the corresponding 2,4-dioxo-amides. PMID:3556569

  6. VizieR Online Data Catalog: 3.6um S4G Galactic bars characterization (Diaz-Garcia+, 2016)

    NASA Astrophysics Data System (ADS)

    Diaz-Garcia, S.; Salo, H.; Laurikainen, E.; Herrera-Endoqui, M.

    Here, we provide the bar strength measurements of a sample of ~600 barred galaxies drawn from the Spitzer Survey of Stellar Structure in Galaxies (Sheth et al., 2010, Cat. J/PASP/122/1397). Bars were identified based on the morphological classifications by Buta et al. (2015, Cat. J/ApJS/217/32). Besides, we provide a parameterization of the stellar contribution to the rotation curve and an estimate to the stellar-to-halo mass ratio within the optical radius for a sample of 1345 non-highly inclined galaxies (i<65°). The radial force profiles and rotation curve decomposition models of each of these galaxies are also given. Table A1 contains fundamental parameters of the galaxies such as the total stellar mass and distances (values for all the S4G sample are calculated in Munoz-Mateos et al., 2015ApJS..219....3M). Besides, we provide an estimate of the scale-heights and optical radii. We also list the inclination-corrected HI maximum velocities, the parameters of the stellar and halo components of the rotation curves, and the estimates of the halo-to-stellar mass ratios within the optical disk. In Table A2 it is given the gravitational torque parameters and radii, with and without spiral arms and halo correction. In Table A3 it is provided the maximum normalized Fourier amplitudes and radii (for the m = 2, 4, 6 and 8 components) and the bar ellipticities (from Herrera-Endoqui et al., 2015A&A...582A..86H) deprojected to the disk plane using the orientation parameters from S4G Pipeline 4 (Salo et al., 2015, Cat. J/ApJS/219/4). The evaluation of the gravitational torques and m=2 Fourier amplitude at the bar radius is also listed in both tables. In the directory "rfp" we provide the gravitational torque radial profiles, with and without spiral arms and halo correction, even Fourier amplitudes and m=2 phase of 1345 non-highly inclined disk S4G galaxies ('radialforce_profiles.dat'). Likewise, for the same sample, in the directory "rcdm" we tabulate the rotation curve

  7. Synthesis and structure elucidation of potential 6-oxygenated metabolites of (22R)-6alpha,9alpha-difluoro-11beta,21-dihydroxy-1 6alpha,17alpha-propyl methylenedioxypregn-4-ene-3,20-dione, and related glucocorticosteroids.

    PubMed

    Thalén, A; Wickström, L I

    2000-01-01

    (22R)-6alpha,9alpha-Difluoro-11beta,21-dihydroxy-16 alpha,17alpha-propylmethylenedioxypregn-4-ene-3,20-dione (rofleponide) is a synthetic glucocorticosteroid with high affinity for the rat thymus glucocorticoid receptor and a very high biotransformation rate demonstrated through incubation with a human liver S9 subcellular fraction. Because oxidation in the 6-position is an important metabolic pathway of glucocorticosteroids, the potential 6beta-hydroxy and 6-oxo metabolites of rofleponide were synthesized to be used as reference compounds. Three alternative routes were used to reach the 6-hydroxy compound: (a) a one-step procedure involving allylic oxidation of rofleponide by selenium dioxide, (b) selenium dioxide oxidation of the corresponding 1,4-diene followed by selective 1,2-hydrogenation using Wilkinson's catalyst, and (c) autoxidation of a 3-methoxypregna-3,5-diene derivative. All three routes proceeded stereospecifically. Routes (a) and (c) gave approximately the same overall yield of the 6beta-hydroxy epimer, whereas the overall yield from route (b) was much lower, primarily because of incomplete 1,2-hydrogenation. The 6-oxo compound was prepared through Pfitzner/Moffat oxidation of the 6-hydroxy compound. The stereochemistry of the 6-hydroxy substituent is discussed on the basis of 1H-NMR spectroscopy and supplementary 2D NOESY experiments. PMID:10624832

  8. Ligand field density functional theory calculation of the 4f2→ 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+.

    PubMed

    Ramanantoanina, Harry; Urland, Werner; Cimpoesu, Fanica; Daul, Claude

    2013-09-01

    Herein we present a Ligand Field Density Functional Theory (LFDFT) based methodology for the analysis of the 4f(n)→ 4f(n-1)5d(1) transitions in rare earth compounds and apply it for the characterization of the 4f(2)→ 4f(1)5d(1) transitions in the quantum cutter Cs2KYF6:Pr(3+) with the elpasolite structure type. The methodological advances are relevant for the analysis and prospection of materials acting as phosphors in light-emitting diodes. The positions of the zero-phonon energy corresponding to the states of the electron configurations 4f(2) and 4f(1)5d(1) are calculated, where the praseodymium ion may occupy either the Cs(+)-, K(+)- or the Y(3+)-site, and are compared with available experimental data. The theoretical results show that the occupation of the three undistorted sites allows a quantum-cutting process. However size effects due to the difference between the ionic radii of Pr(3+) and K(+) as well as Cs(+) lead to the distortion of the K(+)- and the Cs(+)-site, which finally exclude these sites for quantum-cutting. A detailed discussion about the origin of this distortion is also described. PMID:23846586

  9. 4-Phenyl-1,2,4-tri­aza­spiro­[4.6]undec-1-ene-3-thione

    PubMed Central

    Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hassan, Alaa A.; Albayati, Mustafa R.

    2014-01-01

    In the title compound, C14H17N3S, the plane of the phenyl ring makes a dihedral angle of 74.90 (4)° with that of the tri­aza­thione ring (r.m.s. deviation = 0.001 Å), while the seven-membered ring adopts a twist-chair conformation. No specific intermolecular interactions are discerned in the crystal packing. PMID:24940227

  10. The fatty acid desaturase 2 (FADS2) gene product catalyzes Δ4 desaturation to yield n-3 docosahexaenoic acid and n-6 docosapentaenoic acid in human cells

    PubMed Central

    Park, Hui Gyu; Park, Woo Jung; Kothapalli, Kumar S. D.; Brenna, J. Thomas

    2015-01-01

    Docosahexaenoic acid (DHA) is a Δ4-desaturated C22 fatty acid and the limiting highly unsaturated fatty acid (HUFA) in neural tissue. The biosynthesis of Δ4-desaturated docosanoid fatty acids 22:6n-3 and 22:5n-6 are believed to proceed via a circuitous biochemical pathway requiring repeated use of a fatty acid desaturase 2 (FADS2) protein to perform Δ6 desaturation on C24 fatty acids in the endoplasmic reticulum followed by 1 round of β-oxidation in the peroxisomes. We demonstrate here that the FADS2 gene product can directly Δ4-desaturate 22:5n-3→22:6n-3 (DHA) and 22:4n-6→22:5n-6. Human MCF-7 cells lacking functional FADS2-mediated Δ6-desaturase were stably transformed with FADS2, FADS1, or empty vector. When incubated with 22:5n-3 or 22:4n-6, FADS2 stable cells produce 22:6n-3 or 22:5n-6, respectively. Similarly, FADS2 stable cells when incubated with d5-18:3n-3 show synthesis of d5-22:6n-3 with no labeling of 24:5n-3 or 24:6n-3 at 24 h. Further, both C24 fatty acids are shown to be products of the respective C22 fatty acids via elongation. Our results demonstrate that the FADS2 classical transcript mediates direct Δ4 desaturation to yield 22:6n-3 and 22:5n-6 in human cells, as has been widely shown previously for desaturation by fish and many other organisms.—Park, H. G., Park, W. J., Kothapalli, K. S. D., Brenna, J. T. The fatty acid desaturase 2 (FADS2) gene product catalyzes Δ4 desaturation to yield n-3 docosahexaenoic acid and n-6 docosapentaenoic acid in human cells. PMID:26065859

  11. 2-Amino-4-(4-fluoro­phen­yl)-6-meth­oxy-4H-benzo[h]chromene-3-carbonitrile

    PubMed Central

    Al-Dies, Al-Anood M.; Amr, Abdel-Galil E.; El-Agrody, Ahmed M.; Chia, Tze Shyang; Fun, Hoong-Kun

    2012-01-01

    In the title mol­ecule, C21H15FN2O2, the dihedral angle between the fluoro-substituted benzene ring and the mean plane of the 4H-benzo[h]chromene ring system [maximum deviation = 0.109 (2) Å] is 83.35 (7)°. The pyran ring adopts a slight sofa conformation with the tertiary C(H) atom forming the flap. The meth­oxy group is slightly twisted from the attached benzene ring of the 4H-benzo[h]chromene moiety [C—O—C—C = −4.3 (3)°]. In the crystal, mol­ecules are linked by inter­molecular N—H⋯N hydrogen bonds into infinite wave-like chains along the b axis. The crystal packing is further stabilized by π–π inter­actions [centroid–centroid distance = 3.7713 (9) Å]. PMID:22719686

  12. Substituent and solvent effects on the UV/Vis absorption spectra of 5-(4-substituted arylazo)-6-hydroxy-4-methyl-3-cyano-2-pyridones

    NASA Astrophysics Data System (ADS)

    Ušćumlić, Gordana S.; Mijin, Dusanˇ Z. ˇ; Valentić, Nataša V.; Vajs, Vlatka V.; Sušić, Biljana M.

    2004-10-01

    Absorption spectra of ten 5-(4-substituted arylazo)-6-hydroxy-4-methyl-3-cyano-2-pyridones have been recorded in fifteen solvents in the range 200-600 nm. The substituents at the phenyl nucleus are as follows: OH, OCH 3, CH 3, C 2H 5, H, Cl, Br, I, COOH and NO 2. The effects of substituents on the absorption spectra of investigated compounds are interpreted by correlation of absorption frequencies with simple Hammett equation. The effects of solvent polarity and solvent/solute hydrogen bonding interactions are analyzed by means of linear solvation energy relationships concept proposed by Kamlet and Taft. The azo-hydrazone tuatomeric equilibration is found to depend upon substituents as well as on solvents.

  13. Fungal lactone ring opening of 6', 7'-dihydroxybergamottin diminishes cytochrome P450 3A4 inhibitory activity

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Furanocoumarins (FCs) are a class of aromatic compounds in grapefruit that inhibit human intestinal cytochrome P450 3A4 (CYP3A4). Since fungi metabolize polycyclic aromatic hydrocarbons, we hypothesized that certain fungi might also metabolize FCs into forms that may be inactive as CYP3A4 inhibitors...

  14. 4-[(3-Benzamido­methyl-6-phenyl-6,7-dihydro-5H-1,2,4-triazolo[3,4-b][1,3,4]thia­diazin-7-yl)carbon­yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate

    PubMed Central

    Fun, Hoong-Kun; Hemamalini, Madhukar; Nithinchandra; Kalluraya, Balakrishna

    2011-01-01

    The asymmetric unit of the title compound, C27H21N7O4S·0.06H2O, contains four syndone mol­ecules and a water mol­ecule with a site occupancy of 0.25. In two of the syndone mol­ecules, three atoms in a terminal phenyl ring are disordered over two sets of sites, with occupancy ratios of 0.500 (18):0.500 (18) and 0.512 (17):0.488 (17). The dihedral angles between terminal phenyl rings for the syndone mol­ecules are 23.3 (4), 45.57 (16), 68.46 (16) and 56.5 (3)°. In the crystal, mol­ecules are connected via N—H⋯N, N—H⋯O, O—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds, forming a three-dimensional network. PMID:21522639

  15. Validating Geant4 Versions 7.1 and 8.3 Against 6.1 for BaBar

    SciTech Connect

    Banerjee, Swagato; Brown, David N.; Chen, Chunhui; Cote, David; Dubois-Felsmann, Gregory P.; Gaponenko, Igor; Kim, Peter C.; Lockman, William S.; Neal, Homer A.; Simi, Gabriele; Telnov, Alexandre V.; Wright, Dennis H.; /SLAC

    2011-11-08

    Since 2005 and 2006, respectively, Geant4 versions 7.1 and 8.3 have been available, providing: improvements in modeling of multiple scattering; corrections to muon ionization and improved MIP signature; widening of the core of electromagnetic shower shape profiles; newer implementation of elastic scattering for hadronic processes; detailed implementation of Bertini cascade model for kaons and lambdas, and updated hadronic cross-sections from calorimeter beam tests. The effects of these changes in simulation are studied in terms of closer agreement of simulation using Geant4 versions 7.1 and 8.3 as compared to Geant4 version 6.1 with respect to data distributions of: the hit residuals of tracks in BABAR silicon vertex tracker; the photon and K{sub L}{sup 0} shower shapes in the electromagnetic calorimeter; the ratio of energy deposited in the electromagnetic calorimeter and the flux return of the magnet instrumented with a muon detection system composed of resistive plate chambers and limited-streamer tubes; and the muon identification efficiency in the muon detector system of the BABAR detector.

  16. Electrochemical characterization of MC3T3-E1 cells cultured on γTiAl and Ti-6Al-4V alloys.

    PubMed

    Bueno-Vera, J A; Torres-Zapata, I; Sundaram, P A; Diffoot-Carlo, N; Vega-Olivencia, C A

    2015-12-01

    Electrochemical impedance spectroscopy (EIS) was used to study the behavior of MC3T3-E1 cells cultured in an αMEM+FBS solution on two Ti-based alloys (Ti-6Al-4V and γTiAl) for 4, 7 and 14 days. EIS measurements were carried out at an open-circuit potential in a 1 mHz to 100 kHz frequency range. Results indicate a general increase in impedance on the Ti alloy surfaces with cells as a function of time. Bode plots indicate changes corresponding to the passive oxide film, adsorption of proteins and cell tissue on surfaces with the passage of time. Normal cellular activity based on the polygonal morphology, with long and fine cytoplasmic prolongations of the cells on Ti-6Al-4V and γTiAl was observed from SEM images. Similarly, mineralization nodules corresponding to cell differentiation associated with the osseogenetic process were observed confirmed by Alizarin Red S staining. Immunofluorescence analysis to detect the presence of collagen Type I showed an increase in the segregation of collagen as a function of time. The impedance values obtained from EIS testing are indicative of the corrosion protection offered to the Ti alloy substrates by the cell layer. This study shows that γTiAl has better corrosion resistance than that of Ti-6Al-4V in the αMEM+FBS environment in the presence of MC3T3-E1 cells. PMID:26145813

  17. Operable Unit 3-13, Group 3, Other Surface Soils Remediation Sets 4-6 (Phase II) Remedial Design/Remedial Action Work Plan

    SciTech Connect

    D. E. Shanklin

    2006-06-01

    This Remedial Design/Remedial Action Work Plan provides the framework for defining the remedial design requirements, preparing the design documentation, and defining the remedial actions for Waste Area Group 3, Operable Unit 3-13, Group 3, Other Surface Soils, Remediation Sets 4-6 (Phase II) located at the Idaho Nuclear Technology and Engineering Center at the Idaho National Laboratory. This plan details the design developed to support the remediation and disposal activities selected in the Final Operable Unit 3-13, Record of Decision.

  18. Transfer between the cesium 6 {sup 2}P{sub 1/2} and 6 {sup 2}P{sub 3/2} levels induced by collisions with H{sub 2}, HD, D{sub 2}, CH{sub 4}, C{sub 2}H{sub 6}, CF{sub 4}, and C{sub 2}F{sub 6}

    SciTech Connect

    Pitz, Greg A.; Fox, Charles D.; Perram, Glen P.

    2011-09-15

    The cross sections of spin-orbit energy exchange between the cesium 6 {sup 2}P{sub 1/2}{r_reversible}6 {sup 2}P{sub 3/2} states induced by collisions with N{sub 2}, H{sub 2}, HD, D{sub 2}, CH{sub 4}, C{sub 2}H{sub 6}, CF{sub 4}, and C{sub 2}F{sub 6} were obtained for pressures less than 100 Torr at room temperature by means of steady-state laser-induced fluorescence techniques. The spin-orbit energy exchange rate with N{sub 2}, H{sub 2}, HD, D{sub 2}, CH{sub 4}, C{sub 2}H{sub 6}, CF{sub 4}, and C{sub 2}F{sub 6}, have been measured as {sigma}{sub 21}(6 {sup 2}P{sub 3/2}{yields}6 {sup 2}P{sub 1/2})= 16.3, 34.1, 30.0, 22.7, 21.4, 65.6, 64.8, and 137 A{sup 2} and {sigma}{sub 12}(6 {sup 2}P{sub 1/2}{yields}6 {sup 2}P{sub 3/2})= 1.8, 4.4, 4.1, 3.0, 2.9, 13.3, 9.7, and 16.3 A{sup 2}, respectively. Correlations of the spin-orbit transfer probabilities with rotational-energy defect and vibrational-energy defect have been shown.

  19. Calorimetric, spectroscopic and structural investigations of phase polymorphism in [Ru(NH3)6](BF4)3. Part I

    NASA Astrophysics Data System (ADS)

    Dołęga, Diana; Mikuli, Edward; Inaba, Akira; Górska, Natalia; Hołderna-Natkaniec, Krystyna; Nitek, Wojciech

    2013-01-01

    Four crystalline phases of the coordination compound [Ru(NH3)6](BF4)3 are identified by adiabatic calorimetry. Three phase transitions, one at TC3(IV→III)=30.7 K, the second at TC2(III→II)=91.7 K (both accompanied by comparable entropy changes 3.0 and 3.1 J K-1 mol-1, respectively) and the third at TC1(II→I)=241.6 K (accompanied by an entropy change of 8.1 J K-1 mol-1) were discovered. X-ray single crystal diffraction (at 293 K) demonstrates that phase I is a highly dynamic disordered cubic phase (Fm3¯m, No. 225) with two types of BF4- anions differing in a degree of disorder. In phase II (at 170 K) the structure remains cubic (Ia3¯, No. 206), with two different types of cations and four different types of anions. Splitting of certain IR bands connected with NH3 ligands at the observed phase transitions suggests a lowering of the symmetry of the [Ru(NH3)6]3+ complex cation. Both NH3 ligands and BF4- anions perform fast reorientations (τR≈10-12 s), which are significantly slowed down below the phase transition at TC3. 1H NMR studies led to estimate the values of the activation energy of NH3 ligands reorientation in the phases II and I as equal to ˜8 kJ mol-1. In phase I the whole hexammineruthenium(III) cations reorientation as a tumbling process can be noticed. The activation energy value of this motion is ˜24 kJ mol-1. 19F NMR studies give the values of the activation energy of BF4- anions reorientation as ˜6 kJ mol-1. Above the phase transition temperature half of BF4- anions perform a tumbling motion with Ea≈8 kJ mol-1.

  20. Conformational polymorphs of isobutyl-6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate: spectroscopic, structural and DFT approach.

    PubMed

    Prasad, A Aditya; Kumar, C Udhaya; Prakasam, B Arul; Meenakshisundaram, S P

    2016-06-01

    The crystal structure of a new crystalline phase, polymorph (II) of isobutyl-6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate, was accurately determined by single-crystal X-ray diffraction analysis providing a clean identification of polymorphic forms. Comparison with a known phase, referred to as polymorph (I), reveals the type of supramolecular assembly. Inter- and intramolecular hydrogen-bonding interactions exhibit various supramolecular architectures in crystal packing and these variations confirm well the polymorphism in isobutyl-6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate (IAPC) crystal structure. Crystal cohesion is achieved by N-H...N, N-H...O and C-H...H-C interactions, responsible for the formation and strengthening of the supramolecular assembly. The objective of this investigation is to study crystalline forms which can offer enhanced physicochemical properties, and also to recognize the molecular orientations between such forms. The conformational polymorphs of IAPC were compared spectroscopically by FT-IR and FT-Raman. The bulk phases were studied by X-ray powder diffraction patterns. External morphology was investigated using scanning electron microscopic images. The molecular interactions were quantified using Hirshfeld surface and fingerprint analysis. Density functional theory (DFT) computations were used to optimize the structure. The optimized structure is further subjected to an analysis of Mulliken population, natural population and electrostatic potential. PMID:27240761

  1. Being WISE. I. Validating stellar population models and M {sub *}/L ratios at 3.4 and 4.6 μm

    SciTech Connect

    Norris, Mark A.; Meidt, Sharon; Van de Ven, Glenn; Schinnerer, Eva; Groves, Brent; Querejeta, Miguel

    2014-12-10

    Using data from the Wide-field Infrared Survey Explorer mission, we have measured near infra-red (NIR) photometry of a diverse sample of dust-free stellar systems (globular clusters, dwarf and giant early-type galaxies) which have metallicities that span the range -2.2 < [Fe/H] (dex) < 0.3. This dramatically increases the sample size and broadens the metallicity regime over which the 3.4 (W1) and 4.6 μm (W2) photometry of stellar populations have been examined. We find that the W1 – W2 colors of intermediate and old (>2 Gyr) stellar populations are insensitive to the age of the stellar population, but that the W1 – W2 colors become bluer with increasing metallicity, a trend not well reproduced by most stellar population synthesis (SPS) models. In common with previous studies, we attribute this behavior to the increasing strength of the CO absorption feature located in the 4.6 μm bandpass with metallicity. Having used our sample to validate the efficacy of some of the SPS models, we use these models to derive stellar mass-to-light ratios in the W1 and W2 bands. Utilizing observational data from the SAURON and ATLAS3D surveys, we demonstrate that these bands provide extremely simple, yet robust stellar mass tracers for dust free older stellar populations that are freed from many of the uncertainties common among optical estimators.

  2. Synthesis of novel ethyl 1-ethyl-6-fluoro-7-(fatty amido)-1,4-dihydro-4-oxoquinoline-3-carboxylate derivatives and their biological evaluation.

    PubMed

    Venepally, Vijayendar; Prasad, R B N; Poornachandra, Y; Kumar, C Ganesh; Jala, Ram Chandra Reddy

    2016-01-15

    A series of novel ethyl 1-ethyl-6-fluoro-7-(fatty amido)-1,4-dihydro-4-oxoquinoline-3-carboxylate derivatives were prepared through multistep synthesis. The key step in the synthesis was to obtain the C-7 fatty amide derivative. The azide was selectively formed at C-7 position using sodium azide at 60°C. Subsequently, the azide was reduced under mild conditions using zinc and ammonium chloride to form the corresponding amine. The synthesized derivatives were further subjected to biological evaluation studies like cytotoxicity against a panel of cancer cell lines such as DU145, A549, SKOV3, MCF7 and normal lung cells, IMR-90 as well as with antimicrobial and antioxidant activities. It was observed that the carboxylated quinolone derivatives with hexanoic (8a), octanoic (8b), lauric (8d) and myristic (8e) moieties exhibited promising cytotoxicity against all the tested cancer cell lines. The results also suggested that hexanoic acid-based fatty amide carboxylated quinolone derivative (8a) exhibited promising activity against both bacterial and fungal strains and significant antibacterial activity was observed against Staphylococcus aureus MTCC 96 (MIC value of 3.9μg/mL). The compound 8a also showed excellent anti-biofilm activity against Staphylococcus aureus MTCC 96 and Bacillus subtilis MTCC 121 with MIC values of 2.1 and 4.6μg/mL, respectively. PMID:26646219

  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

    2015-03-01

    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. PMID:25541404

  4. Anti-parkinsonian effects of octacosanol in 1-methyl-4-phenyl-1,2,3,6 tetrahydropyridine-treated mice☆

    PubMed Central

    Wang, Tao; Liu, Yanyong; Yang, Nan; Ji, Chao; Chan, Piu; Zuo, Pingping

    2012-01-01

    Our previous research showed that octacosanol exerted its protective effects in 6-hydroxydopamine-induced Parkinsonian rats. The goal of this study was to investigate whether octacosanol would attenuate neurotoxicity in 1-methyl-4-phenyl-1,2,3,6 tetrahydropyridine (MPTP)-treated C57BL/6N mice and its potential mechanism. Behavioral tests, tyrosine hydroxylase immunohistochemistry and western blot were used to investigate the effects of octacosanol in a mouse model of Parkinson's disease. Oral administration of octacosanol (100 mg/kg) significantly improved behavioral impairments in mice treated by MPTP and markedly ameliorated morphological appearances of tyrosine hydroxylase-positive neuronal cells in the substantia nigra. Furthermore, octacosanol blocked MPTP-induced phosphorylation of p38MAPK and JNK, but not ERK1/2. These findings implicated that the protective effects afforded by octacosanol might be mediated by blocking the phosphorylation of p38MAPK and JNK on the signal transduction in vivo. Considering its excellent tolerability, octacosanol might be considered as a candidate agent for clinical application in treating Parkinson's disease. PMID:25722698

  5. e-Cadherin in 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine-Induced Parkinson Disease

    PubMed Central

    Cataldi, Samuela; Codini, Michela; Hunot, Stéphane; Légeron, François-Pierre; Ferri, Ivana; Siccu, Paola; Sidoni, Angelo; Ambesi-Impiombato, Francesco Saverio; Beccari, Tommaso; Curcio, Francesco; Albi, Elisabetta

    2016-01-01

    Today a large number of studies are focused on clarifying the complexity and diversity of the pathogenetic mechanisms inducing Parkinson disease. We used 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP), a neurotoxin that induces Parkinson disease, to evaluate the change of midbrain structure and the behavior of the anti-inflammatory factor e-cadherin, interleukin-6, tyrosine hydroxylase, phosphatase and tensin homolog, and caveolin-1. The results showed a strong expression of e-cadherin, variation of length and thickness of the heavy neurofilaments, increase of interleukin-6, and reduction of tyrosine hydroxylase known to be expression of dopamine cell loss, reduction of phosphatase and tensin homolog described to impair responses to dopamine, and reduction of caveolin-1 known to be expression of epithelial-mesenchymal transition and fibrosis. The possibility that the overexpression of the e-cadherin might be implicated in the anti-inflammatory reaction to MPTP treatment by influencing the behavior of the other analyzed molecules is discussed. PMID:27194825

  6. 3,3,6,6-Tetra­methyl-9-[6-(3,3,6,6-tetra­methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa­hydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,5,6,7,8,9-octa­hydro-1H-xanthene-1,8-dione

    PubMed Central

    Abdelhamid, Antar A.; Mohamed, Shaaban Kamel; Allahverdiyev, Mirze A.; Gurbanov, Atash V.; Ng, Seik Weng

    2011-01-01

    In the title mol­ecule, C39H45NO6, the two tetra­methyl­octa­hydroxanthen-1,8-dione substituents are arranged approximately parallel to each other and approximately perpendicular to the plane of the pyridine ring. The six-membered xanthene rings adopt flattened boat conformations with the O and methine C atoms deviating from the plane of the other four atoms. PMID:21754076

  7. Synthesis and Antimicrobial Activity of 2-[2-(2,6-dichloro phenyl)amino]benzyl-3-(5-substituted phenyl-4,5-dihydro-1H-pyrazol-3-yl-amino)-6,8-dibromoquinazolin-4(3H)ones.

    PubMed

    Patel, Nb; Patel, Jc; Barat, Gg

    2010-04-01

    A series of 2-[2-(2,6-dichlorophenyl)amino]benzyl-3-(5-substituted phenyl-4,5-dihydro-1H-pyrazol-3-yl-amino)-6,8-dibromoquinazolin-4(3H) ones 6a-m have been synthesized by the reaction of 2-[2-(2,6-dichlorophenyl)amino]benzyl-3-substituted phenylacrylamido-6,8-dibromoquinazolin-4(3H) ones 5a-m with hydrazine hydrate in the presence of glacial acetic acid. The chalcones 5a-m were prepared by the condensation of 2-[2-(2,6-dichlorophenyl)amino]benzyl-3-acetamido-6,8-dibromoquinazolin-4(3H)one 4 with different substituted aromatic aldehyde. The benzoxazinone 2 was synthesized from 2-[2-(2,6-dichlorophenyl)amino]phenyl acetyl chloride 1 on treatment with 3,5-dibromoanthranilic acid in pyridine, which on reaction with hydrazine hydrate and then on acetylation reaction yielded 4. The structures of these compounds have been elucidated by elemental analyses, IR, and NMR spectral data. The title compounds pyrazolyl-quinazolin-4(3H)ones 6a-m were evaluated for their antibacterial and antifungal activities in vitro. PMID:21264122

  8. Ninety-day study of inhaled 1,3,5-trichloro-2,4,6-trinitrobenzene in rats

    SciTech Connect

    Johnson, J.S.

    1982-05-28

    Male and female rats were exposed to 2, 10, and 20 mg/m/sup 3/ of 1,3,5-Trichloro-2,4,6-Trinitrobenzene (TCTNB) dust for six hrs daily, five days a week, for up to 13 weeks. After 13 weeks of exposure, animals were sacrificed and examined for changes in blood constituents, internal organs, and tissues resulting from TCTNB exposure. Mortality at the high dose level was 37%, with deaths occurring in weeks 1-6. There was no mortality in either the middle-level or low-level exposure groups. In all decedents, signs of respiratory distress were observed in the days before death, and marked pathologic changes in the lung were observed at necropsy. Some pulmonary disease was observed in animals sacrificed at four weeks and, to a lesser extent, in those surviving to the scheduled 13-week sacrifice. Small increases in total erythrocyte counts and hematocrit were observed at four and 13 weeks in treated animals, but no other appreciable hematologic changes were apparent. Weekly body weights remained unaffected by TCTNB exposure. Additional groups of male and female rats were exposed once for six hrs and subsequently challenged twice to see if the mode of death was related to sensitization to TCTNB, but no deaths occurred.

  9. Electron density determinations of stellar coronae using Fe XXI ndarrow2p (n=3,4,5,6) transitions

    NASA Astrophysics Data System (ADS)

    Chen, H.; Beiersdorfer, P.; Liedahl, D. A.; Bitter, M.; Brown, G. V.; Kahn, S. M.

    2002-04-01

    The idea of using L-shell iron spectroscopic information to infer the electron density has become very attractive following the availability of high-resolution data measured by current x-ray observatories. Following suggestions in [1], we developed the n darrow2p line (n=3,4,5,6) intensities in Fe XXI as a diagnostic that is sensitive to densities near 10^13 cm-3 and applied it to Chandra observations of HR1099. HULLAC code predictions of the density sensitivity were checked with the Livermore EBIT-II ion trap for low densities. Checks at high density are in progress at the Princeton NSTX tokamak. For HR1099 we find a density of about 2 to 8 x 10^13 cm-3. This is in the range of 10^12 - 10^13 cm-3 that was determined using the Fe XXI EUV line ratios (102/128 ÅÅobserved with EUVE [2]. This work was performed under the auspice of DOE by UC-LLNL under contract W-7405-Eng-48 and supported by DOE OFES and by NASA SARA grants to LLNL, GSFC, PPPL and Columbia University.\\$[1]. Wargelin, et al, APJ 496 (1998). [2]. Ayres,et al, APJ, 549, (2001) 554)

  10. Synthesis, structure and solvatochromic properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes

    PubMed Central

    2012-01-01

    Background A series of some novel arylazo pyridone dyes was synthesized from the corresponding diazonium salt and 6-hydroxy-4-phenyl-3-cyano-2-pyridone using a classical reaction for the synthesis of the azo compounds. Results The structure of the dyes was confirmed by UV-vis, FT-IR, 1H NMR and 13C NMR spectroscopic techniques and elemental analysis. The solvatochromic behavior of the dyes was evaluated with respect to their visible absorption properties in various solvents. Conclusions The azo-hydrazone tautomeric equilibration was found to depend on the substituents as well as on the solvent. The geometry data of the investigated dyes were obtained using DFT quantum-chemical calculations. The obtained calculational results are in very good agreement with the experimental data. PMID:22824496

  11. Sequence-specific generation of 1,N(6)-ethenoadenine and 3,N(4)-ethenocytosine in single-stranded unmodified DNA.

    PubMed

    Egloff, David; Oleinich, Igor A; Freisinger, Eva

    2015-02-20

    DNA lesions such as 1,N(6)-ethenoadenine (εA) and 3,N(4)-ethenocytosine (εC) are ubiquitously present in genomes of different organisms and show increasing levels upon exposure to mutagenic substances or under conditions of chronic inflammations and infections. To facilitate investigations of the mutagenic properties and repair mechanisms of etheno-base adducts, access to oligonucleotides bearing these lesions at defined positions is of great advantage. In this study, we report a new synthetic strategy to sequence-specifically generate etheno-adducts in a single-stranded unmodified DNA sequence making use of a DNA-templated approach that positions the alkylating agent close in space to the respective target base. In contrast to solid-phase synthesis of modified oligonucleotides such DNA-templated methods can be applied to single-stranded nucleic acids of unrestricted lengths. The modular nature of the system allows straightforward adaptation to different sequences. PMID:25402665

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

    PubMed

    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

  13. 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

  14. High spin d5 complexes of tris(6-hydroxymethyl-2-pyridylmethyl)amine (H3L): hepta-coordinated [Mn(H3L)]Cl2 and linear trinuclear [Fe3L2](ClO4)3.

    PubMed

    Guisado-Barrios, Gregorio; Li, Yang; Slawin, Alexandra M Z; Richens, David T; Gass, Ian A; Murray, Paul R; Yellowlees, Lesley J; Brechin, Euan K

    2008-01-28

    Reaction of MnCl(2).4H(2)O with H(3)L (H(3)L = tris(6-hydroxymethyl-2-pyridylmethyl)amine) in methanol gives hepta-coordinated [Mn(H(3)L)]Cl(2) involving attachment of Mn(II) to all four nitrogens and three hydroxymethyl arms. Reaction of H(3)L with Fe(ClO(4))(2).6H(2)O in CH(3)CN in the presence of NaO(2)CC(6)H(5) in an attempt to make [Fe(III)OH(H(3)L)(O(2)CC(6)H(5))](ClO(4)), a putative model for soybean lipoxygenase-1, instead gave rise to the linear triiron(III) complex [Fe(3)L(2)](ClO(4))(3) with all three hydroxymethyl arms deprotonated and forming three alkoxide bridges between each Fe(III) centre. The central Fe(III) is hexa-coordinated to only the alkoxide bridges and flanked by two hepta-coordinated iron(III) centres analogous to the Mn(ii) complex. [Fe(3)L(2)](ClO(4))(3) exhibits two reversible 1e(-) reductions to mixed-valence [Fe(3)L(2)](2+) and [Fe(3)L(2)](+) forms. Structure data and magnetochemistry on [Fe(3)L(2)](ClO(4))(3) reveals the tightest Fe-O-Fe angle (87.4 degrees ) and shortest Fe...Fe distance (2.834 A) yet found for any weakly antiferromagnetically-coupled high spin alkoxide-bridged di- or triiron(iii) system and challenges current theories involved in correlating the extent/nature of magnetic interactions in such systems based on Fe-O(bridge) distances and Fe-O-Fe angles. The central hexa-alkoxide coordinated Fe(III) is novel and shows a remarkable resistance towards reduction to Fe(II). PMID:18185873

  15. Down-Regulation of Porcine Heart Diaphorase Reactivity by Trimanganese Hexakis(3,5-Diisopropylsalicylate), Mn(3)(3,5-DIPS)6, and Down-Regulation of Nitric Oxide Synthase Reactivity by Mn(3)(3,5-DIPS)(6) and Cu(II)(2)(3,5-DIPS)(4).

    PubMed

    Booth, B L; Pitters, E; Mayer, B; Sorenson, J R

    1999-01-01

    Purposes of this work were to examine the plausible down-regulation of porcine heart diaphorase (PHD) enzyme reactivity and nitric oxide synthase (NOS) enzyme reactivity by trimanganese hexakis(3,5-diisopropylsalicylate), [Mn(3)(3,5-DIPS)(6)] as well as dicopper tetrakis(3,5- diisopropylsalicylate, [Cu(II)(2)(3,5-DIPS)(4)] as a mechanistic accounting for their pharmacological activities.Porcine heart disease was found to oxidize 114 muM reduced nicotinamide-adenine- dinucleotide-'(3)-phosphate (NADPH) with a corresponding reduction of an equivalent concentration of 2,6-dichlorophenolindophenol (DCPIP). As reported for Cu(II)(2) (3,5-DIPS)(4), addition of Mn(3)(3,5-DIPS)(6) to this reaction mixture decreased the reduction of DCPIP without significantly affecting the oxidation of NADPH. The concentration of Mn(3)(3,5-DIPS)(6) that produced a 50% decrease in DCPIP reduction (IC(50)) was found to be 5muM. Mechanistically, this inhibition of DCPIP reduction with ongoing NADPH oxidation by PHD was found to be due to the ability of Mn(3)(3,5-DIPS)(6) to serve as a catalytic electron acceptor for reduced PHD as had been reported for Cu(II)(2)(3,5-DIPS)(4). This catalytic decrease in reduction of DCPIP by Mn(3)(3,5-DIPS)(6) was enhanced by the presence of a large concentration of DCPIP and decreased by the presence of a large concentration of NADPH, consistent with what had been observed for the activity of Cu(II)(2)(3,5-DIPS)(4)Oxidation of NADPH by PHD in the presence of Mn(3)(3,5-DIPS)(6) and the absence of DCPIP was linearly related to the concentration of added Mn(3)(3,5-DIPS)(6) through the concentration range of 2.4 muM to 38muM with a 50% recovery of NADPH oxidation by PHD at a concentration of 6 muM Mn(3)(3,5-DIPS)(6)Conversion of [(3)H] L-Arginine to [(3)H] L-Citrulline by purified rat brain nitric oxide synthase (NOS) was decreased in a concentrated related fashion with the addition of Mn(3)(3,5-DIPS)(6) as well as Cu(II)(2)(3,5-DIPS)(4) which is an extention of

  16. Bilateral key comparison CCM.P-K3.1 for absolute pressure measurements from 3 × 10-6 Pa to 9 × 10-4 Pa

    NASA Astrophysics Data System (ADS)

    Fedchak, J. A.; Bock, Th; Jousten, K.

    2014-01-01

    This report describes the bilateral key comparison CCM.P-K3.1 between the National Institute of Standards and Technology (NIST) and Physikalisch-Technische Bundesanstalt (PTB) for absolute pressure in the range from 3 × 10-6 Pa to 9 × 10-4 Pa. This comparison was a follow-up to the comparison CCM.P-K3. Two ionization gauges and two spinning rotor gauges (SRGs) were used as the transfer standards for the comparison. The SRGs were used to compare the standards at a pressure of 9 × 10-4 Pa and to normalize the ionization gauge readings. The two ionization gauges were used to compare the standards in the pressure range of from 3 × 10-6 Pa to 3 × 10-4 Pa. Both laboratories used dynamic expansion chambers as standards in the comparison. The two labs showed excellent agreement with each other and with the CCM.P-K3 key comparison reference value (KCRV) over the entire range. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  17. Crystal Chemistry of Lead Oxide Hydroxide Nitrates I. The Crystal Structure of [Pb 6O 4](OH)(NO 3)(CO 3)

    NASA Astrophysics Data System (ADS)

    Li, Yaping; Krivovichev, Sergey V.; Burns, Peter C.

    2000-09-01

    The new lead oxide hydroxide nitrate carbonate, [Pb6O4](OH)(NO3)(CO3), has been synthesized by hydrothermal methods. The crystal structure has been determined by single-crystal X-ray diffraction and refined to R1=0.030. The compound is orthorhombic, space group Pnma, a=30.557(6), b=5.809(1), and c=7.183(2) Å, V=1274.9(5) Å3, Z=4. The structure consists of (OPb4) oxocentered tetrahedra linked via edges into double [O2Pb3] chains running along the b axis. These chains are linked via (OH)Pb2 dimers into layers parallel to the (100) plane. (NO3) and (CO3) groups are parallel to the (010) plane and are located between the Pb-(O,OH) layers. Pb coordination polyhedra are strongly distorted due to the influence of lone-pair electrons. The presence of the nitrate, carbonate, and (OH)- groups has been confirmed by Fourier transform infrared spectroscopy.

  18. Investigations on the synthesis and properties of new derivatives of ethyl 3H-2-imino-7-methyl-4-oxopyrido [3,2-e]-1,3-thiazine-6-carboxylate and isomeric compounds.

    PubMed

    Sladowska, H; Zawisza, T

    1982-04-01

    Condensation of diethyl 2-chloro-6-methylpyridine-3,5-dicarboxylate (IV) with thiourea and alkyl or alkenyl N-mono- and N,N'-disubstituted thioureas gives mainly the corresponding derivatives of ethyl 3H-2-imino-7-methyl-4-oxopyrido [3,2-e]-1,3-thiazine-6-carboxylate (VI-XII). As by-products isomeric derivatives of ethyl 7-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrido [2,3-d) pyrimidine-6-carboxylate (XIII-XVIII) are formed. PMID:7084447

  19. Theoretical investigations on nonlinear optical and spectroscopic properties of 6-(3,3,4,4,4-pentafluoro-2-hydroxy-1-butenyl)-2,4-pyrimidinedione: An efficient NLO material

    NASA Astrophysics Data System (ADS)

    Gümüs, Hacer Pir; Tamer, Ömer; Avci, Davut; Tarcan, Erdogan; Atalay, Yusuf

    2014-12-01

    In this study, quantum chemical calculations of geometric parameters, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties, vibrational frequencies, 1H and 13C NMR chemical shifts of the title molecule [C9H7F5N2O3] in the ground state have been calculated with the help of Density Functional Theory (DFT-B3LYP/6-311++G( d, p)) and Hartree-Fock (HF/6-311++G( d, p)) methods. The optimized geometric parameters, vibrational frequencies, 1H and 13C NMR chemical shifts values are compared with experimental values of the investigated molecules. Comparison between experimental and theoretical results showed that B3LYP/6-311++G( d, p) method is able to provide more satisfactory results. In order to understand this phenomenon in the context of molecular orbital picture, we examined the molecular frontier orbital energies (HOMO, HOMO-1, LUMO, and LUMO + 1), the energy difference (Δ E) between E HOMO and E LUMO, electronegativity (χ), hardness (η), softness ( S) calculated by HF/6-311++G( d, p) and B3LYP/6-311++G( d, p) levels. The molecular surfaces, Mulliken, NBO, and Atomic polar tensor (APT) charges of the investigated molecule have also been calculated by using the same methods.

  20. 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....

  1. 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....

  2. 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....

  3. 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....

  4. A DFT study of the [3 + 2] versus [4 + 2] cycloaddition reactions of 1,5,6-trimethylpyrazinium-3-olate with methyl methacrylate.

    PubMed

    Domingo, Luis R; Sáez, Jose A; Joule, John A; Rhyman, Lydia; Ramasami, Ponnadurai

    2013-02-15

    The reaction between 1,5,6-trimethylpyrazinium-3-olate and methyl methacrylate (MMA) yielding a lactone-lactam has been studied using the DFT method at the B3LYP/6-31G(d) level. It is concluded that formation of the lactone-lactam is a domino process involving three consecutive reactions: (i) a 1,3-dipolar cycloaddition (13DC) reaction between the pyrazinium-3-olate and MMA yielding a [3 + 2] cycloadduct (CA); (ii) a skeletal rearrangement, which converts the [3 + 2] CA into a formal [4 + 2] CA, possessing a diazabicyclo[2.2.2]octane structure; and finally, (iii) an S(N)2 reaction, promoted by halide anion, with concomitant nucleophilic attack of the created carboxylate anion on an iminium carbon with formation of the lactone ring present in the lactone-lactam. Analysis of the four competitive channels associated with the 13DC reaction indicates that this cycloaddition takes place with complete endo stereoselectivity and 6 regioselectivity, yielding [3 + 2] CA. The subsequent skeletal rearrangement also takes place in an elementary step via a non-concerted mechanism. Electron localization function bonding analysis makes it possible to establish that the bicyclo[2.2.2]octane skeleton present in the lactone-lactam complex structure is not attained via a Diels-Alder reaction between pyrazinium-3-olate and MMA. PMID:23342990

  5. Volumetric Properties of the Mixture Thiolane 1,1-dioxide C4H8O2S + C6H14O4 3,6-Dioxaoctane-1,8-diol (VMSD1111, LB5084_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 Thiolane 1,1-dioxide C4H8O2S + C6H14O4 3,6-Dioxaoctane-1,8-diol (VMSD1111, LB5084_V)' providing data from direct low-pressure measurement of mass density at variable mole fraction and constant temperature, in the single-phase region(s).

  6. Volumetric Properties of the Mixture Thiolane 1,1-dioxide C4H8O2S + C6H14O4 3,6-Dioxaoctane-1,8-diol (VMSD1212, LB5088_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 Thiolane 1,1-dioxide C4H8O2S + C6H14O4 3,6-Dioxaoctane-1,8-diol (VMSD1212, LB5088_V)' providing data by calculation of molar excess volume from low-pressure density measurements at variable mole fraction and constant temperature.

  7. Hilarionite, Fe{2/3+}(SO4)(AsO4)(OH) · 6H2O, a new supergene mineral from Lavrion, Greece

    NASA Astrophysics Data System (ADS)

    Pekov, I. V.; Chukanov, N. V.; Yapaskurt, V. O.; Rusakov, V. S.; Belakovsky, D. I.; Turchkova, A. G.; Voudouris, P.; Magganas, A.; Katerinopoulos, A.

    2014-12-01

    A new mineral, hilarionite, ideally Fe{2/3+} (SO4)(AsO4)(OH) · 6H2O, has been found in the Hilarion Mine, Agios Konstantinos, Kamariza, Lavrion district, Attiki Prefecture, Greece. It was formed in the oxidation zone of a sulfide-rich orebody in association with goethite, gypsum, bukovskyite, jarosite, melanterite, chalcanthite, allophane, and azurite. Hilarionite occurs as light green (typically with an olive or grayish tint) to light yellowish green spherulites (up to 1 mm in size) and bunches of prismatic to acicular "individuals" up to 0.5 mm long that are in fact near-parallel or divergent aggregates of very thin, curved fibers up to 0.3 mm long and usually lesser than 2 μm thick. The luster is silky to vitreous. The Mohs' hardness is ca. 2. Hilarionite is ductile, its "individuals" are flexible and inelastic; fracture is uneven or splintery. D(meas) = 2.40(5), D(calc) = 2.486 g/cm3. IR spectrum shows the presence of arsenate and sulfate groups and H2O molecules in significant amounts. The Mössbauer spectrum indicates the presence of Fe3+ at two six-fold coordinated sites and the absence of Fe2+. Hilarionite is optically biaxial (+), α = 1.575(2), γ = 1.64(2), 2 V is large. The chemical composition (electron microprobe, average of 7 point analyses; H2O determined by modified Penfield method) is as follows, wt %: 0.03 MnO, 0.18 CuO, 0.17 ZnO, 33.83 Fe2O3, 0.22 P2O5, 18.92 As2O5, 22.19 SO3, 26.3 H2O, total is 101.82%. The empirical formula calculated on the basis of 15 O is: (Fe{1.90/3+}Cu0.01Zn0.01)Σ1.92[(SO4)1.24(AsO4)0.74(PO4)0.01]Σ1.99(OH)1.01 · 6.03H2O. The X-ray powder diffraction data show close structural relationship of hilarionite and kaňkite, Fe{2/3+}(AsO4)2 · 7H2O. Hilarionite is monoclinic, space group C2/ m, Cm or C2, a = 18.53(4), b = 17.43(3), c = 7.56(1) Å, β = 94.06(15)°, V = 2436(3) Å3, Z = 8. The strongest reflections in the X-ray powder diffraction pattern ( d, Å- I[ hkl]) are: 12.66-100[110], , 5.00-10[22l], , 4

  8. 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). PMID:26742824

  9. No Association of BDNF, COMT, MAOA, SLC6A3, and SLC6A4 Genes and Depressive Symptoms in a Sample of Healthy Colombian Subjects

    PubMed Central

    González-Giraldo, Yeimy; Camargo, Andrés; López-León, Sandra; Forero, Diego A.

    2015-01-01

    Background. Major depressive disorder (MDD) is the second cause of years lived with disability around the world. A large number of studies have been carried out to identify genetic risk factors for MDD and related endophenotypes, mainly in populations of European and Asian descent, with conflicting results. The main aim of the current study was to analyze the possible association of five candidate genes and depressive symptoms in a Colombian sample of healthy subjects. Methods and Materials. The Spanish adaptation of the Hospital Anxiety and Depression Scale (HADS) was applied to one hundred eighty-eight healthy Colombian subjects. Five functional polymorphisms were genotyped using PCR-based assays: BDNF-Val66Met (rs6265), COMT-Val158Met (rs4680), SLC6A4-HTTLPR (rs4795541), MAOA-uVNTR, and SLC6A3-VNTR (rs28363170). Result. We did not find significant associations with scores of depressive symptoms, derived from the HADS, for any of the five candidate genes (nominal p values >0.05). In addition, we did not find evidence of significant gene-gene interactions. Conclusion. This work is one of the first studies of candidate genes for depressive symptoms in a Latin American sample. Study of additional genetic and epigenetic variants, taking into account other pathophysiological theories, will help to identify novel candidates for MDD in populations around the world. PMID:26557993

  10. No Association of BDNF, COMT, MAOA, SLC6A3, and SLC6A4 Genes and Depressive Symptoms in a Sample of Healthy Colombian Subjects.

    PubMed

    González-Giraldo, Yeimy; Camargo, Andrés; López-León, Sandra; Forero, Diego A

    2015-01-01

    Background. Major depressive disorder (MDD) is the second cause of years lived with disability around the world. A large number of studies have been carried out to identify genetic risk factors for MDD and related endophenotypes, mainly in populations of European and Asian descent, with conflicting results. The main aim of the current study was to analyze the possible association of five candidate genes and depressive symptoms in a Colombian sample of healthy subjects. Methods and Materials. The Spanish adaptation of the Hospital Anxiety and Depression Scale (HADS) was applied to one hundred eighty-eight healthy Colombian subjects. Five functional polymorphisms were genotyped using PCR-based assays: BDNF-Val66Met (rs6265), COMT-Val158Met (rs4680), SLC6A4-HTTLPR (rs4795541), MAOA-uVNTR, and SLC6A3-VNTR (rs28363170). Result. We did not find significant associations with scores of depressive symptoms, derived from the HADS, for any of the five candidate genes (nominal p values >0.05). In addition, we did not find evidence of significant gene-gene interactions. Conclusion. This work is one of the first studies of candidate genes for depressive symptoms in a Latin American sample. Study of additional genetic and epigenetic variants, taking into account other pathophysiological theories, will help to identify novel candidates for MDD in populations around the world. PMID:26557993

  11. Crystal structure of 4,4′,4′′-(1,3,5-triazine-2,4,6-tri­yl)tripyridinium trichloride 2.5-hydrate

    PubMed Central

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

    2015-01-01

    The asymmetric unit of the title compound, C18H15N6 33Cl−·2.5H2O, contains two independent (1,3,5-triazine-2,4,6-tri­yl)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 inter­actions link the organic cations, Cl− anions and water mol­ecules into a three-dimensional supra­molecular architecture. π–π stacking between the pyridine rings of adjacent cations is also observed, the centroid-to-centroid distance being 3.7578 (8) Å. PMID:26594564

  12. Marked Consequences of Systematic Oligothiophene Catenation in Thieno[3,4-c]pyrrole-4,6-dione and Bithiopheneimide Photovoltaic Copolymers

    SciTech Connect

    Zhou, Nanjia; Guo, Xugang; Ponce Ortiz, Rocio; Harschneck, Tobias; Manley, Eric F.; Lou, Sylvia J.; Hartnett, Patrick E.; Yu, Xinge; Horwitz, Noah E.; Mayorga Burrezo, Paula; Aldrich, Thomas J.; Lopez Navarrete, Juan T.; Wasielewski, Michael R.; Chen, Lin X.; Chang, Robert P. H.; Facchetti, Antonio; Marks, Tobin J.

    2015-10-07

    As effective building blocks for high-mobility transistor polymers, oligothiophenes are receiving attention for polymer solar cells (PSCs) because the resulting polymers can effectively suppress charge recombination. Here we investigate two series of in-chain donor-acceptor copolymers, PTPDnT and PBTInT, based on thieno[3,4-c]pyrrole-4,6-dione (TPD) or bithiopheneimide (BTI) as electron acceptor units, respectively, and oligothiophenes (nTs) as donor counits, for high-performance PSCs. Intramolecular S···O interaction leads to more planar TPD polymer backbones, however backbone torsion yields greater open-circuit voltages for BTI polymers. Thiophene addition progressively raises polymer HOMOs but marginally affects their band gaps. FT-Raman spectra indicate that PTPDnT and PBTInT conjugation lengths scale with nT catenation up to n = 3 and then saturate for longer oligomer. Furthermore, the effects of oligothiophene alkylation position are explored, revealing that the alkylation pattern greatly affects film morphology and PSC performance. The 3T with “outward” alkylation in PTPD3T and PBTI3T affords optimal π-conjugation, close stacking, long-range order, and high hole mobilities (0.1 cm2/(V s)). These characteristics contribute to the exceptional ~80% fill factors for PTPD3T-based PSCs with PCE = 7.7%. The results demonstrate that 3T is the optimal donor unit among nTs (n = 1-4) for photovoltaic polymers. Grazing incidence wide-angle X-ray scattering, transmission electron microscopy, and time-resolved microwave conductivity measurements reveal that the terthiophene-based PTPD3T blend maintains high crystallinity with appreciable local mobility and long charge carrier lifetime. These results provide fundamental materials structure-device performance correlations and suggest guidelines for designing oligothiophene-based polymers with optimal thiophene catenation and appropriate alkylation pattern to maximize PSC performance.

  13. Synthesis of Open-Framework Iron Phosphates, [C 6N 2H 14][Fe III2F 2(HPO 4) 2(H 2PO 4) 2]·2H 2O and [C 6N 2H 14] 2[Fe III3(OH)F 3(PO 4)(HPO 4) 2] 2·H 2O, with One- and Three-Dimensional Structures

    NASA Astrophysics Data System (ADS)

    Mahesh, S.; Green, Mark A.; Natarajan, Srinivasan

    2002-05-01

    The hydrothermal syntheses and structures of two new open-framework iron phosphates, I, [C6N2H14][FeIII2F2(HPO4)2 (H2PO4)2].2H2O, II, and [C6N2H14]2[FeIII3(OH)F3(PO4) (HPO4)2]2. H2O, are presented. The structures of both I and II consist of FeO4F2 octahedra and PO4 terahedra linked to form one- and three-dimensional structures. Both the compounds possess infinite one-dimensional chains of Fe-O/F-Fe formed by the FeO4F2 octahedra. The di-protonated DABCO cations are located in between the chains in I and within the channels in II. Whilst I possess the tancoite structure with a new chain composition, II has a three-dimensional structure similar to the gallophosphate, ULM-1. Crystal data for I: M=685.84, monoclinic, space group=C2/c (no. 15), a=7.232(2), b=20.520(7), c=13.933(4) Å, β=97.68(3)°, ν=2049.1(1) Å3, Z=4, ρcalc.=2.223 g cm-3, μ(MoKα)=1.841 mm-1, R1=0.06, wR2=0.12, S=1.17 for 163 parameters; II, M=1303.33, monoclinic, space group =C2/c (no. 15), a=18.1836(2), b=10.0126(7), c=20.0589(4) Å, β=106.08(3)°, ν=3509.0(2) Å3, Z=4, ρcalc=2.467 g cm-3, μ(MoKα)=2.830 mm-1, R1=0.034, wR2=0.081, S=1.06 for 284 parameters.

  14. 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

  15. Synthesis and docking studies of 2,4,6-trihydroxy-3-geranylacetophenone analogs as potential lipoxygenase inhibitor.

    PubMed

    Ng, Chean Hui; Rullah, Kamal; Aluwi, Mohd Fadhlizil Fasihi Mohd; Abas, Faridah; Lam, Kok Wai; Ismail, Intan Safinar; Narayanaswamy, Radhakrishnan; Jamaludin, Fadzureena; Shaari, Khozirah

    2014-01-01

    The natural product molecule 2,4,6-trihydroxy-3-geranyl-acetophenone (tHGA) isolated from the medicinal plant Melicope ptelefolia was shown to exhibit potent lipoxygenase (LOX) inhibitory activity. It is known that LOX plays an important role in inflammatory response as it catalyzes the oxidation of unsaturated fatty acids, such as linoleic acid to form hydroperoxides. The search for selective LOX inhibitors may provide new therapeutic approach for inflammatory diseases. Herein, we report the synthesis of tHGA analogs using simple Friedel-Craft acylation and alkylation reactions with the aim of obtaining a better insight into the structure-activity relationships of the compounds. All the synthesized analogs showed potent soybean 15-LOX inhibitory activity in a dose-dependent manner (IC50 = 10.31-27.61 μM) where compound 3e was two-fold more active than tHGA. Molecular docking was then applied to reveal the important binding interactions of compound 3e in soybean 15-LOX binding site. The findings suggest that the presence of longer acyl bearing aliphatic chain (5Cs) and aromatic groups could significantly affect the enzymatic activity. PMID:25100256

  16. 2,2-Dimethyl-5-[(2-nitro-anilino)methyl-idene]-1,3-dioxane-4,6-dione.

    PubMed

    He, Yu-Xin; Wu, Jin-Wei; Tong, Rong-Sheng; Shi, Jian-You

    2011-05-01

    The crystal of the title compound, C(13)H(12)N(2)O(6), contains a bifurcated intra-molecular hydrogen bond between the N-H group and one of the O atoms from both the nitro group and the dioxane-4,6-dione moiety. In addition, mol-ecules are linked by a series of inter-molecular C-H⋯O secondary inter-actions. The dihedral angles between the benzene ring and the nitro group and the conjugated part of the dioxane-4,6-dione moiety are 19.1 (2) and 17.89 (7)°, respectively. PMID:21754514

  17. The constitutive androstane receptor activator 4-[(4R,6R)-4,6-diphenyl-1,3-dioxan-2-yl]-N,N-dimethylaniline inhibits the gluconeogenic genes PEPCK and G6Pase through the suppression of HNF4α and FOXO1 transcriptional activity

    PubMed Central

    Yarushkin, AA; Kachaylo, EM; Pustylnyak, VO

    2013-01-01

    Background and Purpose The dual role of the constitutive androstane receptor (CAR) as both a xenosensor and a regulator of endogenous energy metabolism (lipogenesis and gluconeogenesis) has recently gained acceptance. Here, we investigated the effects of 4-[(4R,6R)-4,6-diphenyl-1,3-dioxan-2-yl]-N,N-dimethylaniline (transpDMA), an effective CAR activator, on the gluconeogenic genes phosphoenolpyruvate carboxykinase (PEPCK) and glucose-6-phosphatase (G6Pase) in rat livers. Experimental Approach The effects of transpDMA were investigated in normal and high-fat diet-fed Wistar rats using real-time PCR, Western blotting, chromatin immunoprecipitation assays (ChIP), glucose tolerance test and insulin tolerance test. Key Results The expression of the gluconeogenic enzymes PEPCK and G6Pase was repressed by transpDMA treatment under fasting conditions. Long-term CAR activation by transpDMA significantly reduced fasting blood glucose levels and improved glucose homeostasis and insulin sensitivity in high-fat diet-fed rats. The metabolic benefits of CAR activation by transpDMA may have resulted from the inhibition of hepatic gluconeogenic genes. ChIP assays demonstrated that transpDMA prevented the binding of forkhead box O1 (FOXO1) to insulin response sequences in the PEPCK and G6Pase gene promoters in rat livers. Moreover, transpDMA-activated CAR inhibited hepatocyte nuclear factor-4α (HNF4α) transactivation by competing with HNF4α for binding to the specific binding element (DR1-site) in the gluconeogenic gene promoters. Conclusions and Implications Our results provide evidence to support the conclusion that transpDMA inhibits the gluconeogenic genes PEPCK and G6Pase through suppression of HNF4α and FOXO1 transcriptional activity. PMID:23231652

  18. 4-(4-Meth-oxy-phen-yl)-6-methyl-amino-5-nitro-2-phenyl-4H-pyran-3-carbonitrile.

    PubMed

    Vishnupriya, R; Suresh, J; Sivakumar, S; Kumar, R Ranjith; Lakshman, P L Nilantha

    2013-03-01

    In the title compound, C20H17N3O4, the central pyran ring adopts a boat conformation with the O atom and diagonally opposite C atoms displaced by 0.1171 (1) and 0.1791 (1) Å, respectively, from the mean plane defined by the other four atoms. The coplanar atoms of the pyran ring and the meth-oxy-benzene ring are nearly perpendicular, as evidenced by the dihedral angle 87.01 (1)°. The amine H atom forms an intra-molecular N-H⋯O(nitro) hydrogen bond. In the crystal, mol-ecules are linked into dimeric aggregates by N-H⋯O(nitro) hydrogen bonds, generating an R2(2)(12) graph-set motif. PMID:23476619

  19. SPATIALLY RESOLVED HCN J = 4-3 AND CS J = 7-6 EMISSION FROM THE DISK AROUND HD 142527

    SciTech Connect

    Van der Plas, G.; Casassus, S.; Perez, S.; Christiaens, V.; Ménard, F.; Thi, W. F.; Pinte, C.

    2014-09-10

    The disk around HD 142527 attracts a great amount of attention compared to others because of its resolved (sub-)millimeter dust continuum that is concentrated into the shape of a horseshoe toward the north of the star. In this Letter we present spatially resolved ALMA detections of the HCN J = 4-3 and CS J = 7-6 emission lines. These lines give us a deeper view into the disk compared to the (optically thicker) CO isotopes. This is the first detection of CS J = 7-6 coming from a protoplanetary disk. Both emission lines are azimuthally asymmetric and are suppressed under the horseshoe-shaped continuum emission peak. A possible mechanism for explaining the decrease under the horseshoe-shaped continuum is the increased opacity coming from the higher dust concentration at the continuum peak. Lower dust and/or gas temperatures and an optically thick radio-continuum reduce line emission by freezing out and shielding emission from the far side of the disk.

  20. Crystal structure, DFT and HF calculations and radical scavenging activities of (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol.

    PubMed

    Alaşalvar, Can; Soylu, Mustafa Serkan; Güder, Aytaç; Albayrak, Çiğdem; Apaydın, Gökhan; Dilek, Nefise

    2014-05-01

    In this study, (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol has been synthesized and characterized by using X-ray technique and FT-IR experimentally and using B3LYP/6-31G(d,p) and HF/6-31G(d,p) methods theoretically. The intermolecular and intramolecular interactions of the title compound have been determined according to X-ray results. The molecular geometry, vibrational frequencies of the title compound in the ground state have been calculated using the density functional B3LYP and HF method with the 6-31G(d,p) basis set and calculated bond parameters and vibrational frequencies values show good agreement with experimental values. Theoretical and experimental results show that tautomeric form of the structure is phenol-imine form. Besides HOMO-LUMO energy gap, molecular electrostatic potential map were performed at B3LYP/6-31G(d,p) level. It is worthy note of that, the free radical scavenging activities of the title compound were assessed using DPPH˙, DMPD˙(+), and ABTS˙(+) assays. The obtained results show that the title compound has effective DPPH˙ (SC50 2.61±0.09 μg/mL), DMPD˙(+) (SC50 2.82±0.14 μg/mL), and ABTS˙(+) (SC50 4.91±0.18 μg/mL) radical scavenging activities when compared with standard antioxidants (BHA, rutin, and trolox). PMID:24566110

  1. 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.

  2. 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......

  3. Detection of 1,N6-etheno-2'-deoxyadenosine and 3,N4-etheno-2'-deoxycytidine occurring endogenously in DNA.

    PubMed

    Watson, W P; Aston, J P; Barlow, T; Crane, A E; Potter, D; Brown, T

    1999-01-01

    1,N6-Etheno-2'-deoxyadenosine (epsilon dA) and 3,N4-etheno-2'-deoxycytidine (epsilon dC) are DNA adducts formed by a number of genotoxic chemicals, including vinyl chloride. They are also formed endogenously in tissue DNA, probably from a reactive metabolite of lipid peroxidation. Both the qualitative and quantitative detection of endogenous adducts is important in order to place adduct formation by chemicals such as vinyl chloride in the context of this natural background level. Methods with sufficient sensitivity are therefore being developed to measure the natural background of epsilon dA and epsilon dC adducts. We have developed a high-performance liquid chromatography (HPLC)-32P-postlabelling method to measure epsilon dA and epsilon dC at alkylation frequencies of 1 adduct in 10(7)-10(8) nucleotides in 10-microgram samples of DNA. In HPLC-32P-postlabelling analysis of liver DNA from control Wistar rats, epsilon dA and epsilon dC were determined at levels of 1 adduct in 8.1 x 10(7) and 1 adduct in 1.8 x 10(7) nucleotides, respectively. The levels of epsilon dA and epsilon dC measured in liver DNA of animals exposed orally to five daily doses of 50 mg/kg body weight vinyl chloride were found by this method to be 1 adduct in 2.9 x 10(7) and 1 adduct in 1.4 x 10(7) nucleotides, respectively. In contrast, in a direct labelling study, radiolabelled epsilon dA and epsilon dC were not detected in liver DNA of rats exposed for 6 h by nose-only inhalation to [1,2-14C]vinyl chloride at up to 45 ppm v/v. Immunochemical procedures are also being developed for recognizing etheno adducts. Thus, a monoclonal antibody raised to protein conjugates of epsilon dC showed high selectivity in the recognition of this DNA adduct. When the antibody was immobilized on a solid support and used in an immunoenrichment procedure to purify epsilon dC from a large excess of normal nucleotides, one epsilon dC adduct from about 10(8) normal nucleotides could be resolved. Coupling the

  4. New analysis of the ν3 and ν4 bands of HNO3 in the 7.6 μm region.

    PubMed

    Perrin, Agnès

    2013-12-19

    A new line position analysis of the ν3 and ν4 bands of nitric acid (HNO3) at 1326.186 and 1303.072 cm(-1) together with its associated interacting bands is presented. The 3(1) and 4(1) energy levels were obtained from an extended analysis of high-resolution Fourier transform spectra recorded at Giessen in the 7.6 μm region. The energy levels of 3(1) and 4(1) upper states of nitric acid are strongly interacting with those of the 9(3), 6(2), 5(1)9(1), and 7(1)8(1) dark states centered at 1288.899, 1289.46, 1341.05, and 1343.78 cm(-1), respectively. Informations on these perturbing dark states were achieved through previous partial investigations of hot bands in high-resolution Fourier transform spectra recorded at 22 μm in Giessen (for 3ν9-2ν9 and 3ν9-ν5), at 12 μm in Denver (for 3ν9-ν9), and at 11 μm in Orsay (for ν5+ν9-ν9). The energy levels calculation accounts for the various Fermi, anharmonic, A-type, B-type, and C-type Coriolis resonances, which couple together the {6(2),9(3),4(1),3(1),5(1)9(1),7(1)8(1)} interacting energy levels. For nitric acid, the ν9 mode (OH torsion relative to the -NO2 moiety) is a large amplitude motion. The theoretical model used in this work accounts also for large amplitude effects in the 9(3) dark state, which lead to a splitting of the 9(3) energy levels of about 0.060 cm(-1). In this way, the existence of torsional splittings for several ν4 perturbed lines was explained by the occurrence of local A-type and B-type Coriolis resonances coupling the 4(1) energy levels with those of 9(3). Because four dark bands had to be accounted for in the model, the results of the energy level calculations are reasonable, although not perfect. However, a very significant improvement was achieved in terms of understanding the 7.6 μm absorbing bands of nitric acid as compared to the analysis of the ν3 and ν4 bands performed several years ago [Perrin, A.; Lado-Bordowski, O.; Valentin, A. Mol. Phys. 1989, 67, 249-267]. Finally, the

  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.

    PubMed

    Morgan, Marsha K

    2015-07-01

    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 (TCP), 3-phenoxybenzoic acid (3-PBA), and pentachlorophenol (PCP) in 121 adults over a 48-h monitoring period and to examine the associations between selected sociodemographic and lifestyle factors and urinary levels of each pesticide biomarker. Adults, ages 20-49 years old, were recruited from six counties in Ohio (OH) in 2001. The participants collected 4-6 spot urine samples and completed questionnaires and diaries at home over a 48-h monitoring period. Urine samples were analyzed for 2,4-D, TCP, 3-PBA, and PCP by gas chromatography/mass spectrometry. Multiple regression modeling was used to determine the impact of selected sociodemographic and lifestyle factors on the log-transformed (ln) levels of each pesticide biomarker in adults. The pesticide biomarkers were detected in ≥ 89% of the urine samples, except for 3-PBA (66%). Median urinary levels of 2,4-D, TCP, 3-PBA, and PCP were 0.7, 3.4, 0.3, and 0.5 ng/mL, respectively. Results showed that 48-h sweet/salty snack consumption, 48-h time spend outside at home, and ln(creatinine) levels were significant predictors (p < 0.05), and race was a marginally significant predictor (p = 0.093) of the adults' ln(urinary 2,4-D) concentrations. Strong predictors (p < 0.05) of the adults' ln(urinary TCP) concentrations were urbanicity, employment status, sampling season, and ln(creatinine) levels. For 3-PBA, sampling season, pet ownership and removal of shoes before entering the home were significant predictors (p < 0.05) of the adults' ln(urinary 3-PBA) levels. Finally for PCP, removal of shoes before entering the home and ln(creatinine) levels were significant predictors (p < 0.05), and pet ownership was a marginally significant predictor (p = 0

  6. Anticonvulsant Activity of Schiff Bases of 3-Amino-6,8-dibromo-2-phenyl-quinazolin-4(3H)-ones

    PubMed Central

    Paneersalvam, P.; Raj, T.; Ishar, M. P. S.; Singh, B.; Sharma, V.; Rather, B. A.

    2010-01-01

    Schiff bases (9a-l) of 3-amino-6,8-dibromo-2-phenyl-quinazolin-4-(3H)-ones (8) with various substituted aldehydes were obtained by refluxing 1:1 molar equivalents of the reactants in dry ethanol for 6 h. The aminoquinazoline (8) was inturn obtained from 3,5-dibromoantharlinic acid via intermediate (7). All the synthesized compounds (9a-l) were evaluated for their anticonvulsant activity on albino mice by maximal electroshock method using phenytoin as a standard. The compound (9l) bearing a cinnamyl function displays a very high activity (82.74 %) at dose level of 100 mg/kg b.w. PMID:21188051

  7. 40 CFR 721.5283 - Cobaltate (5-), bis[4-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amio]-1-hydroxy-3-sulfo-2...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-2-naphthalenyl]azo]-3-hydroxy-7-nitro-1-naphthalenesulfonato(4-)]-, pentasodium. 721.5283 Section... Substances § 721.5283 Cobaltate (5-), bis -1-hydroxy-3-sulfo-2-naphthalenyl]azo]-3-hydroxy-7-nitro-1... chemical substance identified as cobaltate (5-), bis...

  8. 40 CFR 721.5283 - Cobaltate (5-), bis[4-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amio]-1-hydroxy-3-sulfo-2...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-2-naphthalenyl]azo]-3-hydroxy-7-nitro-1-naphthalenesulfonato(4-)]-, pentasodium. 721.5283 Section... Substances § 721.5283 Cobaltate (5-), bis -1-hydroxy-3-sulfo-2-naphthalenyl]azo]-3-hydroxy-7-nitro-1... chemical substance identified as cobaltate (5-), bis...

  9. 40 CFR 721.5283 - Cobaltate (5-), bis[4-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amio]-1-hydroxy-3-sulfo-2...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-2-naphthalenyl]azo]-3-hydroxy-7-nitro-1-naphthalenesulfonato(4-)]-, pentasodium. 721.5283 Section... Substances § 721.5283 Cobaltate (5-), bis -1-hydroxy-3-sulfo-2-naphthalenyl]azo]-3-hydroxy-7-nitro-1... chemical substance identified as cobaltate (5-), bis...

  10. Sulfonate groups grafted on Ti6Al4V favor MC3T3-E1 cell performance in serum free medium conditions.

    PubMed

    Felgueiras, Helena; Migonney, Véronique

    2014-06-01

    Ten years ago, we synthesized "bioactive model polymers" bearing sulfonate groups and proposed a mechanism of their modulation effect at different steps of the cell response. Then, we set up the grafting of polymers bearing sulfonate on Ti6Al4V surfaces by a grafting "from" technique making sure of the creation of covalent bonds between the grafted polymer and the Ti6Al4V surface. We have checked and confirmed the positive effect of grafted sulfonate groups on the osteoblastic cell response in vivo and in vitro but we did not elucidate the mechanism. The aim of this basic work consists first in investigating the role of sulfonate groups in the presence and in the absence of proteins at early stages of the osteointegration process on poly(sodium styrene sulfonate) poly(NaSS) grafted and ungrafted Ti6Al4V surfaces, in vitro. To understand the role of poly(NaSS) grafted chains on osteoblast-like cell response and to confirm/elucidate the importance of fetal bovine serum (FBS) proteins in the culture medium, MC3T3-E1 cells were seeded onto poly(NaSS) grafted and non-grafted Ti6Al4V surfaces. Cultures were carried out in a complete (10% FBS) and in a non-complete medium (without FBS). Cell viability assay, cell attachment number and cell adhesion strength were followed up to 3days of culture. The presence of proteins enhanced cell growth and development whatever the surface and the presence of sulfonate groups enhanced the cell attachment even in the absence of proteins, which suggests and confirms that the sulfonate groups can modify the activity of cells such as the secretion of binding proteins. Statistical differences were found in the attachment strength tests on poly(NaSS) grafted and ungrafted surfaces and showed that the sulfonate groups play an important role in the cell resistance to shear stress. PMID:24863216

  11. Crystal structure of 4-(4-chloro­phen­yl)-6-(morpholin-4-yl)pyridazin-3(2H)-one

    PubMed Central

    Aydın, Abdullah; Akkurt, Mehmet; Şüküroğlu, Murat; Büyükgüngör, Orhan

    2015-01-01

    In the title compound, C14H14ClN3O2, the morpholine ring adopts a chair conformation, with the exocyclic N—C bond in an equatorial orientation. The 1,6-di­hydro­pyridazine ring is essentially planar, with a maximum deviation of 0.014 (1) Å, and forms a dihedral angle of 40.16 (7)° with the plane of the benzene ring. In the crystal, pairs of centrosymmetrically related mol­ecules are linked into dimers via N—H⋯O hydrogen bonds, forming R 2 2(8) ring motifs. The dimers are connected via C—H⋯O and C—H⋯Cl hydrogen bonds, forming a three-dimensional network. Aromatic π–π stacking inter­actions [centroid–centroid distance = 3.6665 (9) Å] are also observed. Semi-empirical mol­ecular orbital calculations were carried out using the AM1 method. The calculated dihedral angles between the pyridizine and benzene rings and between the pyridizine and morpholine (all atoms) rings are 34.49 and 76.96°, respectively·The corresponding values obtained from the X-ray structure determination are 40.16 (7) and 12.97 (9)°, respectively. The morpholine ring of the title compound in the calculated gas-phase seems to have a quite different orientation compared to that indicated by the X-ray structure determination. PMID:26396762

  12. Benchmarking ENDF/B-VII.1, JENDL-4.0 and JEFF-3.1.1 with MCNP6

    NASA Astrophysics Data System (ADS)

    van der Marck, Steven C.

    2012-12-01

    Recent releases of three major world nuclear reaction data libraries, ENDF/B-VII.1, JENDL-4.0, and JEFF-3.1.1, have been tested extensively using benchmark calculations. The calculations were performed with the latest release of the continuous energy Monte Carlo neutronics code MCNP, i.e. MCNP6. Three types of benchmarks were used, viz. criticality safety benchmarks, (fusion) shielding benchmarks, and reference systems for which the effective delayed neutron fraction is reported. For criticality safety, more than 2000 benchmarks from the International Handbook of Criticality Safety Benchmark Experiments were used. Benchmarks from all categories were used, ranging from low-enriched uranium, compound fuel, thermal spectrum ones (LEU-COMP-THERM), to mixed uranium-plutonium, metallic fuel, fast spectrum ones (MIX-MET-FAST). For fusion shielding many benchmarks were based on IAEA specifications for the Oktavian experiments (for Al, Co, Cr, Cu, LiF, Mn, Mo, Si, Ti, W, Zr), Fusion Neutronics Source in Japan (for Be, C, N, O, Fe, Pb), and Pulsed Sphere experiments at Lawrence Livermore National Laboratory (for 6Li, 7Li, Be, C, N, O, Mg, Al, Ti, Fe, Pb, D2O, H2O, concrete, polyethylene and teflon). The new functionality in MCNP6 to calculate the effective delayed neutron fraction was tested by comparison with more than thirty measurements in widely varying systems. Among these were measurements in the Tank Critical Assembly (TCA in Japan) and IPEN/MB-01 (Brazil), both with a thermal spectrum, two cores in Masurca (France) and three cores in the Fast Critical Assembly (FCA, Japan), all with fast spectra. The performance of the three libraries, in combination with MCNP6, is shown to be good. The results for the LEU-COMP-THERM category are on average very close to the benchmark value. Also for most other categories the results are satisfactory. Deviations from the benchmark values do occur in certain benchmark series, or in isolated cases within benchmark series. Such

  13. Benchmarking ENDF/B-VII.1, JENDL-4.0 and JEFF-3.1.1 with MCNP6

    SciTech Connect

    Marck, Steven C. van der

    2012-12-15

    Recent releases of three major world nuclear reaction data libraries, ENDF/B-VII.1, JENDL-4.0, and JEFF-3.1.1, have been tested extensively using benchmark calculations. The calculations were performed with the latest release of the continuous energy Monte Carlo neutronics code MCNP, i.e. MCNP6. Three types of benchmarks were used, viz. criticality safety benchmarks, (fusion) shielding benchmarks, and reference systems for which the effective delayed neutron fraction is reported. For criticality safety, more than 2000 benchmarks from the International Handbook of Criticality Safety Benchmark Experiments were used. Benchmarks from all categories were used, ranging from low-enriched uranium, compound fuel, thermal spectrum ones (LEU-COMP-THERM), to mixed uranium-plutonium, metallic fuel, fast spectrum ones (MIX-MET-FAST). For fusion shielding many benchmarks were based on IAEA specifications for the Oktavian experiments (for Al, Co, Cr, Cu, LiF, Mn, Mo, Si, Ti, W, Zr), Fusion Neutronics Source in Japan (for Be, C, N, O, Fe, Pb), and Pulsed Sphere experiments at Lawrence Livermore National Laboratory (for {sup 6}Li, {sup 7}Li, Be, C, N, O, Mg, Al, Ti, Fe, Pb, D2O, H2O, concrete, polyethylene and teflon). The new functionality in MCNP6 to calculate the effective delayed neutron fraction was tested by comparison with more than thirty measurements in widely varying systems. Among these were measurements in the Tank Critical Assembly (TCA in Japan) and IPEN/MB-01 (Brazil), both with a thermal spectrum, two cores in Masurca (France) and three cores in the Fast Critical Assembly (FCA, Japan), all with fast spectra. The performance of the three libraries, in combination with MCNP6, is shown to be good. The results for the LEU-COMP-THERM category are on average very close to the benchmark value. Also for most other categories the results are satisfactory. Deviations from the benchmark values do occur in certain benchmark series, or in isolated cases within benchmark series

  14. Synthesis, spectroscopic characterizations and quantum chemical computational studies of (Z)-4-[(E)-(4-fluorophenyl)diazenyl]-6-[(3-hydroxypropylamino)methylene]-2-methoxycyclohexa-2,4-dienone.

    PubMed

    Albayrak, Ciğdem; Odabaşoğlu, Mustafa; Ozek, Arzu; Büyükgüngör, Orhan

    2012-01-01

    In this study, the molecular structure and spectroscopic properties of the title compound were characterized by X-ray diffraction, FT-IR and UV-vis spectroscopies. These properties were also investigated using DFT method. The most convenient conformation of title compound was firstly determined. The geometry optimizations in gas phase and solvent media were performed by DFT methods with B3LYP adding 6-31G(d) basis set. The differences between crystal and computational structures are due to crystal packing in which hydrogen bonds play an important role. UV-vis spectra were recorded in different organic solvents. The results show that title compound exists in both keto and enol forms in DMSO, EtOH but it tends to shift towards enol form in benzene. The polar solvents facilitate the proton transfer by decreasing the activation energy needed for Transition State. The formation of both keto and enol forms in DMSO and EtOH is due to decrease in the activation energy. TD-DFT calculations starting from optimized geometry were carried out in both gas and solution phases to calculate excitation energies of the title compound. The non-linear optical properties were computed at the theory level and the title compound showed a good second order non-linear optical property. In addition, thermodynamic properties were obtained in the range of 100-500K. PMID:22001007

  15. Synthesis, solvatochromism and crystal structure of 5-Methoxy-5,6-diphenyl-4,5-dihydro-2H −1,2,4-triazine-3-thione

    PubMed Central

    2013-01-01

    Background For the development of properties in molecular crystals, such as electrical conductivities, magnetic properties, or non-linear optical properties, not only the electronic properties of molecules themselves matter, but also the molecular arrangements in the crystals are very important. Therefore, the design of the crystal structures and the control of molecular arrangements have attracted much attention in recent years. Among various ligands, triazine moieties have been especially interesting because of their biological, pharmacological and medicinal properties. Results Crystal structure of 5-Methoxy-5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione is Monoclinic, which consists of space group P21/c with a = 9.699(1), b = 8.500(1), c = 18.044(2) Å, β = 101.290(7)° and Z = 4, R1 = 0.0371 and wR2 = 0.1008 with 2456 reflections (I > 2σ(I)). Intermolecular H bonds between NH groups are acting as donors and S atoms as acceptors. There are also shorted face-to-face as well as edge to face π-π stacking interactions between the parallel aromatic rings. The behavior of solvatochromic of the mentioned compound that involved interhydrogen bonding was investigated by studying its electronic absorption spectra in pure organic solvents of different characters. Conclusions The crystal structure of C16H15N3OS, shows the expected face-to-face π-π stacking interactions between aromatic rings of the neighbor chains in this compound. The centroid–centroid distance between the aromatic rings is 3.325 Å. It was found that the monomer of the ligand 5-Methoxy-5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione, further extends into 3D networks via hydrogen bonding and pi-pi stacking interactions. The solvatochromic behavior of the title compound was also investigated by studying its spectra in a selection of different organic solvents. While progressing from the non-polar solvent to the polar one, the main intense band at 310

  16. Preparation, crystal structure, vibrational spectral and density functional studies of bis (4-nitrophenol)-2,4,6-triamino-1,3,5-triazine monohydrate

    NASA Astrophysics Data System (ADS)

    Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

    2013-10-01

    An organic-organic salt, bis (4-nitrophenol) 2,4,6-triamino 1,3,5-triazine monohydrate (BNPM) has been prepared by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis reveals that the compound crystallizes in triclinic system with centrosymmetric space group P-1. IR and Raman spectra of BNPM have been recorded and analyzed. The study has been extended to confocal Raman spectral analysis. Band assignments have been made for the melamine and p-nitrophenol molecules. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory calculations using Firefly (PC GAMESS) Version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with the experimental one. The Mulliken charges, HOMO-LUMO orbital energies are calculated and analyzed. The chemical structure of the compound was established by 1H NMR and 13C NMR spectra.

  17. 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. PMID:27255179

  18. Low-cost synthesis and physical characterization of thieno[3,4-c]pyrrole-4,6-dione-based polymers.

    PubMed

    Berrouard, Philippe; Dufresne, Stéphane; Pron, Agnieszka; Veilleux, Justine; Leclerc, Mario

    2012-09-21

    The improved synthesis of thieno[3,4-c]pyrrole-4,6-dione (TPD) monomers, including Gewald thiophene ring formation, a Sandmeyer-type reaction, and neat condensation with an amine, is presented. This protocol enables faster, cheaper, and more efficient preparation of TPD units in comparison to traditional methods. Furthermore, a series of TPD homo- and pseudohomopolymers bearing various alkyl chains was synthesized via a direct heteroarylation polymerization (DHAP) procedure. UV-visible absorption and powder X-ray diffraction measurements revealed the relationship between the ratio of branched to linear alkyl chains and the optoelectronic properties of the polymers as well as their packing in the solid state. PMID:22946845

  19. Cytotoxicity on Allium cepa of the two main sulcotrione photoproducts, xanthene-1,9-dione-3,4-dihydro-6-methylsulphonyl and 2-chloro-4-mesylbenzoic acid.

    PubMed

    Goujon, Eric; Richard, Claire; Goupil, Pascale; Ledoigt, Gérard

    2015-10-01

    The cytotoxic effects of 2-chloro-4-mesylbenzoic acid (CMBA) and xanthene-1,9-dione-3,4-dihydro-6-methylsulphonyl (XDD), the two main photoproducts of sulcotrione, were investigated on Allium root meristematic cells at different concentrations. Degradation of sulcotrione was correlated to mitotic index decrease, together with increasing anomaly and c-mitosis frequencies. Mitotic index significantly decreased with increasing XDD and CMBA concentrations. Cell frequency with abnormal chromosomes increased with CMBA or XDD application rates. In contrast, CMBA induced a low micronucleus rate even for high concentrations while XDD increased the micronucleus ratio. C-mitoses, chromosomal aberrations due to an inactivation of the spindle, were enhanced by CMBA treatments but not by XDD. The photochemical degradation process of the pesticide can change the risk for the environment. PMID:26453228

  20. Studies on salts of 3-nitro-1,2,4-triazol-5-one (NTO) and 2,4,6-trinitroanilino benzoic acid (TABA): potential energetic ballistic modifiers.

    PubMed

    Kulkarni, P B; Reddy, T S; Nair, J K; Nazare, A N; Talawar, M B; Mukundan, T; Asthana, S N

    2005-08-31

    The Co/Cu/Ni/Fe salts of 3-nitro-1,2,4-triazol-5-one (NTO) and 2,4,6-trinitroanilino benzoic acid (TABA) were prepared and characterized during this work. All the salts exhibited exothermic decomposition in DSC. The FT-IR spectra of the gaseous products evolved during TGA of NTO salts indicated the release of NO2 and cleavage of NTO ring during the course of decomposition. Thermal decomposition of TABA salts also produced NO2 on decomposition. The transition metal salts enhanced the burning rates of AP-HTPB composite propellant evaluated during this work. The best catalytic effect was obtained with Fe-NTO salt which increased the burning rate to the extent of approximately 80% as well as brought down the pressure index (n) to 0.18 (2-9MPa). PMID:15939535