小分子和化合物库
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米索前列醇游离酸CAS号: 112137-89-0 Compound CID : 6436406分子式: C21H36O5 分子量: 368.5IUPAC Name: 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acidSMILES: CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)OInChIKey: CNWGPXZGIIOYDL-MKYGPDKMSA-NInChI: 1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21?/m1/s1
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单宁酸分子式: C76H52O46 分子量: 1701.2IUPAC Name: [2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoateSMILES: See moreInChIKey: LRBQNJMCXXYXIU-PPKXGCFTSA-NInChI: See more
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5'-三磷酸腺苷分子式: C10H16N5O13P3 分子量: 507.18IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphateSMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NInChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-NInChI: 1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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烯炔菊酯CAS号: 54406-48-3 EC号: 259-154-4分子式: C18H26O2 分子量: 274.4IUPAC Name: [(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylateSMILES: CCC=C(C)C(C#C)OC(=O)C1C(C1(C)C)C=C(C)CInChIKey: YUGWDVYLFSETPE-JLHYYAGUSA-NInChI: 1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+
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聚肌苷-胞酸CAS号: 24939-03-5 Compound CID : 135618150分子式: (C10H13N4O8P)x.(C9H14N3O8P)xIUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphateSMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)OInChIKey: ACEVNMQDUCOKHT-ZLOOHWKQSA-NInChI: See more
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1-十八烷酰基-sn-甘油-3-磷酸-(1′rac甘油)(钠盐)CAS号: 326495-21-0 Compound CID : 131675262分子式: C20H40O9PNa 分子量: 478.49IUPAC Name: sodium;2,3-dihydroxypropyl [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] phosphateSMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)O.[Na+]InChIKey: VMHJESQIJHKLBB-SQTGWKPBSA-MInChI: 1S/C20H41O9P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21;/h18-19,21-23H,2-17H2,1H3,(H,25,26);/q;+1/p-1/t18?,19-;/m1./s1
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氢化磷脂酰胆碱CAS号: 97281-48-6IUPAC Name: 2,3-di(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphateSMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCInChIKey: NRJAVPSFFCBXDT-UHFFFAOYSA-NInChI: 1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3
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结晶紫CAS号: 548-62-9分子式: C25H30N3Cl 分子量: 407.98IUPAC Name: [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;chlorideSMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-MInChI: 1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
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磷酸泰乐菌素分子式: C46H77NO17·H3PO4 分子量: 1014.1IUPAC Name: See moreSMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.OP(=O)(O)OInChIKey: NBOODGNJLRRJNA-IAGPQMRQSA-NInChI: See more
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MC-Val-Cit-PAB-duocarmycin chlorideCAS号: 2055896-98-3分子式: C54H65Cl2N9O9 分子量: 1055.05SMILES: ClC[C@H]1C2=C(C=C(O)C3=CC=CC=C23)N(C(C4=CC5=CC(OCC[N+](C)(C)CC6=CC=C(NC([C@H](CCCNC(N)=O)NC([C@H](C(C)C)NC(CCCCCN7C(C=CC7=O)=O)=O)=O)=O)C=C6)=CC=C5N4)=O)C1.[Cl-]
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