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CAS No.	英文名/中文名/SMILES	分子式	分子量
122898-67-3	Itopride 依托必利 CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC	C₂₀H₂₆N₂O₄	358.4
141996-98-7	Itopride N-Oxide Itopride N-Oxide C[N+](C)(CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC)[O-]	C₂₀H₂₆N₂O₅	374.4
1346601-02-2	Itopride-d6 Hydrochloride Itopride-d6 Hydrochloride CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC.Cl	C₂₀H₂₇ClN₂O₄	400.9
1217510-38-7	Itraconazole-d5 (major) Itraconazole-d5 (major) CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	C₃₅H₃₈Cl₂N₈O₄	710.7
112560-33-5	4-(4-{4-[4-({(2R,4S)-2-(2,4-Dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2-(3-oxobutan-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one 伊曲康唑2-氧代代谢物 CC(C(=O)C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	C₃₅H₃₆Cl₂N₈O₅	719.6
1217766-70-5	Ketoconazole-D3 Ketoconazole-d3 CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl	C₂₆H₂₈Cl₂N₄O₄	534.4
571-92-6	6-Ketoestradiol 6 - 酮-17β-雌二醇 CC12CCC3C(C1CCC2O)CC(=O)C4=C3C=CC(=C4)O	C₁₈H₂₂O₃	286.4
1187058-42-9	Lamivudine Triphosphate Ammonium Salt Lamivudine Triphosphate Triethylammonium Salt C1C(OC(S1)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])N2C=CC(=NC2=O)N.[NH4+].[NH4+].[NH4+]	C₈H₂₃N₆O₁₂P₃S	520.29
108736-35-2	10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-naphthalen-2-ylpropanoyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide 兰瑞肽 CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N	C₅₄H₆₉N₁₁O₁₀S₂	1096.3
1184999-77-6	Lansoprazole Sulfone-d4 Lansoprazole Sulfone-d4 CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F	C₁₆H₁₄F₃N₃O₃S	389.4