小分子和化合物库
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牛磺石胆酸-d5钠盐(主要)CAS号: 1265476-97-8 Compound CID : 46782976分子式: C26H39D5NNaO5S 分子量: 510.72IUPAC Name: sodium;2-[[(4R)-4-[(3R,5R,8R,10S,13R,14S)-2,2,3,4,4-pentadeuterio-3-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonateSMILES: CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C.[Na+]InChIKey: YAERYJYXPRIDTO-SDXLJUFPSA-MInChI: See more
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奥卡西平-D4(主要)CAS号: 1020719-71-4分子式: C15H8D4N2O2 分子量: 256.29IUPAC Name: 1,2,3,4-tetradeuterio-6-oxo-5H-benzo[b][1]benzazepine-11-carboxamideSMILES: C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)NInChIKey: CTRLABGOLIVAIY-DNZPNURCSA-NInChI: 1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)/i1D,3D,5D,7D
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普罗布考-丙酰基-¹³C3CAS号: 1173019-29-8分子式: ¹³C3C28H48O2S2 分子量: 519.82SMILES: CC(C)(C)c1cc(S[13C]([13CH3])([13CH3])Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)CInChIKey: FYPMFJGVHOHGLL-DGVNISHSSA-NInChI: 1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3/i13+1,14+1,31+1
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丹酚酸DCAS号: 142998-47-8 Compound CID : 75412558分子式: C20H18O10 分子量: 418.3IUPAC Name: (2R)-2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acidSMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)CC(=O)O)O)OInChIKey: KFCMFABBVSIHTB-WUTVXBCWSA-NInChI: 1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+/t16-/m1/s1
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