小分子和化合物库
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鹅去氧胆酸CAS号 : 474-25-9分子式: C24H40O4 分子量: 392.58IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidSMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)CInChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-NInChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
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醋酸氢化可的松分子式: C23H32O6 分子量: 404.5IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetateSMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)OInChIKey: ALEXXDVDDISNDU-JZYPGELDSA-NInChI: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
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4-孕烯-3,11,20-三酮分子式: C21H28O3 分子量: 328.456IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dioneSMILES: CC(=O)C1CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)CInChIKey: WKAVAGKRWFGIEA-DADBAOPHSA-NInChI: InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1
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醛甾酮 标准液分子式: C21H28O5 分子量: 360.44IUPAC Name: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehydeSMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)OInChIKey: PQSUYGKTWSAVDQ-ZVIOFETBSA-NInChI: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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TGR5受体激动剂CAS号 : 1197300-24-5 Compound CID : 44605616分子式: C18H14Cl2N2O2 分子量: 361.23IUPAC Name: 3-(2-chlorophenyl)-N-(4-chlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamideSMILES: CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N(C)C3=CC=C(C=C3)ClInChIKey: IGRCWJPBLWGNPX-UHFFFAOYSA-NInChI: InChI=1S/C18H14Cl2N2O2/c1-11-16(17(21-24-11)14-5-3-4-6-15(14)20)18(23)22(2)13-9-7-12(19)8-10-13/h3-10H,1-2H3
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泼尼松龙分子式: C21H28O5 分子量: 360.44IUPAC Name: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-oneSMILES: CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)OInChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-NInChI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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TC-G 1005,GPBA受体(TGR5)激动剂CAS号 : 1415407-60-1 Compound CID : 71450251分子式: C25H25N3O2 分子量: 399.48IUPAC Name: (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,5-dimethylphenoxy)pyridin-3-yl]methanoneSMILES: CC1=CC(=C(C=C1)C)OC2=C(C=NC=C2)C(=O)N3CCN(C4=CC=CC=C43)C5CC5InChIKey: JQULIQJSYPZQMA-UHFFFAOYSA-NInChI: InChI=1S/C25H25N3O2/c1-17-7-8-18(2)24(15-17)30-23-11-12-26-16-20(23)25(29)28-14-13-27(19-9-10-19)21-5-3-4-6-22(21)28/h3-8,11-12,15-16,19H,9-10,13-14H2,1-2H3
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GPBAR-A,GPBA受体(TGR5)激动剂CAS号 : 877052-79-4 Compound CID : 11656002分子式: C23H15F7N2O2 分子量: 484.37IUPAC Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(2-fluorophenyl)-5H-pyrido[3,2-f][1,4]oxazepin-3-oneSMILES: C1C2=C(C=CN=C2OCC(=O)N1CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC=CC=C4FInChIKey: ZIXNJVGTAXRKAP-UHFFFAOYSA-NInChI: InChI=1S/C23H15F7N2O2/c24-19-4-2-1-3-17(19)16-5-6-31-21-18(16)11-32(20(33)12-34-21)10-13-7-14(22(25,26)27)9-15(8-13)23(28,29)30/h1-9H,10-12H2
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Obeticholic acidCAS号 : 459789-99-2(DMSO)分子式: C26H44O4 分子量: 420.63SMILES: CCC1C(O)C2C3CCC(C(C)CCC(O)=O)C3(C)CCC2C4(C)CCC(O)CC14
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氢化可的松CAS号 : 50-23-7(DMSO)分子式: C21H30O5 分子量: 362.46SMILES: CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C23
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泼尼松龙CAS号 : 50-24-8(DMSO)分子式: C21H28O5 分子量: 360.44SMILES: CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO
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