小分子和化合物库
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3-氧代-5β-胆烷酸分子式: C24H38O3 分子量: 374.56IUPAC Name: (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acidSMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)CInChIKey: KIQFUORWRVZTHT-OPTMKGCMSA-NInChI: InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1
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Doramapimod (BIRB 796)CAS号 : 285983-48-4(DMSO)分子式: C31H37N5O3 分子量: 527.66SMILES: CC1=CC=C(C=C1)[N]2N=C(C=C2NC(=O)NC3=CC=C(OCCN4CCOCC4)C5=C3C=CC=C5)C(C)(C)C
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PH-797804CAS号 : 586379-66-0(DMSO)分子式: C22H19BrF2N2O3 分子量: 477.3SMILES: CNC(=O)C1=CC(=C(C)C=C1)N2C(=CC(=C(Br)C2=O)OCC3=CC=C(F)C=C3F)C
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SB202190 (FHPI)CAS号 : 152121-30-7(DMSO)分子式: C20H14N3OF 分子量: 331.34SMILES: OC1=CC=C(C=C1)C2=NC(=C([NH]2)C3=CC=NC=C3)C4=CC=C(F)C=C4
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SB 203580(DMSO溶液)CAS号 : 152121-47-6(DMSO)分子式: C21H16FN3OS 分子量: 377.43SMILES: C[S](=O)C1=CC=C(C=C1)C2=NC(=C([NH]2)C3=CC=NC=C3)C4=CC=C(F)C=C4
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TAK-715CAS号 : 303162-79-0(DMSO)分子式: C24H21N3OS 分子量: 399.51SMILES: CCC1=NC(=C(S1)C2=CC(=NC=C2)NC(=O)C3=CC=CC=C3)C4=CC=CC(=C4)C
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VX-702CAS号 : 745833-23-2(DMSO)分子式: C19H12F4N4O2 分子量: 404.3SMILES: NC(=O)N(C1=NC(=C(C=C1)C(N)=O)C2=C(F)C=C(F)C=C2)C3=C(F)C=CC=C3F
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度骨化醇CAS号 : 54573-75-0(DMSO)分子式: C28H44O2 分子量: 412.65SMILES: CC(C)C(C)/C=C/C(C)C1CCC2C(/CCCC12C)=C/C=C/3CC(O)CC(O)C3=C
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石胆酸CAS号 : 434-13-9(DMSO)分子式: C24H40O3 分子量: 376.57SMILES: CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
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维生素D3CAS号 : 67-97-0(DMSO)分子式: C27H44O 分子量: 384.64SMILES: CC(C)CCCC(C)C1CCC2/C(CCCC12C)=C/C=C3/CC(O)CCC3=C
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钙三醇CAS号 : 32222-06-3(DMSO)分子式: C27H44O3 分子量: 416.64SMILES: CC(CCCC(C)(C)O)C1CCC2\C(CCCC12C)=C\C=C/3CC(O)CC(O)C3=C
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CalcipotriolCAS号 : 112965-21-6 Compound CID : 5288783分子式: C27H40O3 分子量: 412.6IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diolSMILES: CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)CInChIKey: LWQQLNNNIPYSNX-UROSTWAQSA-NInChI: InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
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