小分子和化合物库
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甘油-1,3-¹³C₂CAS号: 102088-01-7分子式: (HO13CH2)2CHOH 分子量: 94.08IUPAC Name: (1,3-13C2)propane-1,2,3-triolSMILES: C(C(CO)O)OInChIKey: PEDCQBHIVMGVHV-ZDOIIHCHSA-NInChI: 1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2/i1+1,2+1
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甘油-2-¹³CCAS号: 82425-96-5分子式: C213CH8O3 分子量: 93.09IUPAC Name: (213C)propane-1,2,3-triolSMILES: C(C(CO)O)OInChIKey: PEDCQBHIVMGVHV-LBPDFUHNSA-NInChI: 1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2/i3+1
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生物素-2',2',3',3'-d₄CAS号: 1217850-77-5分子式: C10H12D4N2O3S 分子量: 248.34IUPAC Name: 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acidSMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2InChIKey: YBJHBAHKTGYVGT-CRMOQAEOSA-NInChI: 1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1
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石胆酸-2,2,4,4-d₄CAS号: 83701-16-0分子式: C24H36D4O3 分子量: 380.60IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidSMILES: [H][C@@]12[C@]([C@](CC([2H])([2H])[C@@H](O)C3([2H])[2H])(C)[C@]3([H])CC2)([H])CC[C@@]4(C)[C@@]1([H])CC[C@]4([H])[C@]([H])(C)CCC(O)=OInChIKey: SMEROWZSTRWXGI-POXZWENPSA-NInChI: 1S/C24H40O3/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/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1/i10D2,14D2
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肌酐-(甲基-¹³C)CAS号: 1173022-95-1分子式: C4H7N3O 分子量: 114.11IUPAC Name: 2-amino-3-(113C)methyl-4H-imidazol-5-oneSMILES: CN1CC(=O)N=C1NInChIKey: DDRJAANPRJIHGJ-OUBTZVSYSA-NInChI: 1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/i1+1
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苯甲酸-(苯基-¹³C₆)CAS号: 125945-98-4分子式: 13C6H5CO2H 分子量: 128.08IUPAC Name: (1,2,3,4,5,6-13C6)cyclohexatrienecarboxylic acidSMILES: C1=CC=C(C=C1)C(=O)OInChIKey: WPYMKLBDIGXBTP-IDEBNGHGSA-NInChI: 1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
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醋酸-¹³C₂CAS号: 16651-47-1分子式: 13C2H4O2 分子量: 62.04IUPAC Name: acetic acidSMILES: CC(=O)OInChIKey: QTBSBXVTEAMEQO-ZDOIIHCHSA-NInChI: 1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1+1,2+1
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邻苯二甲酸苄基丁基酯-D4CAS号: 93951-88-3分子式: C19D4H16O4 分子量: 316.38IUPAC Name: 2-O-benzyl 1-O-butyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylateSMILES: [2H]c1c([2H])c([2H])c(C(=O)OCc2ccccc2)c(c1[2H])C(=O)OCCCCInChIKey: IRIAEXORFWYRCZ-CXRURWBMSA-NInChI: 1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3/i7D,8D,11D,12D
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