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小分子和化合物库
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硫酸奎宁荧光标准物质分子式: C40H48N4O4.H2SO4.2H2O 分子量: 782.95IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;dihydrateSMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.OS(=O)(=O)OInChIKey: ZHNFLHYOFXQIOW-LPYZJUEESA-NInChI: See more
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龙胆紫-d6CAS号: 1266676-01-0分子式: C25H24D6ClN3 分子量: 414.02IUPAC Name: [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(trideuteriomethyl)azanium;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-TXHXQZCNSA-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/i1D3,2D3;
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西咪替丁-d3（Cimetidine-d3）CAS号: 1185237-29-9分子式: C10H13D3N6S 分子量: 255.34IUPAC Name: 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(trideuteriomethyl)guanidineSMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#NInChIKey: AQIXAKUUQRKLND-BMSJAHLVSA-NInChI: 1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)/i2D3
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四螨嗪CAS号: 74115-24-5 EC号: 277-728-2分子式: C14H8Cl2N4 分子量: 303.15IUPAC Name: 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazineSMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)ClInChIKey: UXADOQPNKNTIHB-UHFFFAOYSA-NInChI: 1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H
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邻苯二甲酸二己酯-3,4,5,6-d4CAS号: 1015854-55-3分子式: C20D4H26O4 分子量: 338.47IUPAC Name: dihexyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylateSMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCInChIKey: KCXZNSGUUQJJTR-LSQQNFJSSA-NInChI: 1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3/i9D,10D,13D,14D
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醛固酮-d7CAS号: 1261254-31-2分子式: C21D7H21O5 分子量: 367.49SMILES: [2H]C1=C2C([2H])([2H])C[C@H]3[C@@H]4CCC([2H])(C(=O)C(O)([*])[*])[C@]4(C[C@H](O)[C@@H]3[C@@]2(C)CC([2H])([2H])C1=O)C=O
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2-酮基-3-(甲基-¹³C)-丁酸-4-¹³C 酸钠盐CAS号: 634908-42-2分子式: 13CH3CH(13CH3)COCO2Na 分子量: 140.08IUPAC Name: sodium;3-(113C)methyl-2-oxo(413C)butanoateSMILES: CC(C)C(=O)C(=O)[O-].[Na+]InChIKey: WIQBZDCJCRFGKA-AWQJXPNKSA-MInChI: 1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1/i1+1,2+1;
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3, 3'-二碘-L-甲状腺素-(苯氧基-¹³C₆) (T2) 盐酸盐CAS号: 1217459-13-6分子式: C913C6H13I2NO4 分子量: 531.03IUPAC Name: (2S)-2-amino-3-[4-(4-hydroxy-3-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy-3-iodophenyl]propanoic acidSMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)IInChIKey: CPCJBZABTUOGNM-USQDWSSZSA-NInChI: 1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1/i2+1,3+1,7+1,9+1,10+1,13+1
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L-丝氨酸-¹⁵NCAS号: 59935-32-9分子式: HOCH2CH(15NH2)CO2H 分子量: 106.09IUPAC Name: (2S)-2-(15N)azanyl-3-hydroxypropanoic acidSMILES: C(C(C(=O)O)N)OInChIKey: MTCFGRXMJLQNBG-GZPBOPPUSA-NInChI: 1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/i4+1
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L-半胱氨酸-¹⁵NCAS号: 204523-09-1分子式: HSCH2CH(15NH2)CO2H 分子量: 122.15IUPAC Name: 2-(15N)azanyl-3-sulfanylpropanoic acidSMILES: C(C(C(=O)O)N)SInChIKey: XUJNEKJLAYXESH-AZXPZELESA-NInChI: 1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/i4+1
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L-天冬酰胺-¹⁵N₂ 一水合物CAS号: 287484-32-6分子式: H215NCOCH2CH(15NH2)CO2H·H2O 分子量: 152.12IUPAC Name: (2S)-2,4-bis(15N)(azanyl)-4-oxobutanoic acid;hydrateSMILES: C(C(C(=O)O)N)C(=O)N.OInChIKey: RBMGJIZCEWRQES-SQHSRYIDSA-NInChI: 1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2/t2-;/m0./s1/i5+1,6+1;
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L-缬氨酸-¹³C₅CAS号: 55443-52-2分子式: (13CH3)213CH13CH(NH2)13COOH 分子量: 122.11SMILES: [13CH3][13CH]([13CH3])[13C@H](N)[13C](O)=OInChIKey: KZSNJWFQEVHDMF-JRGPAWSWSA-NInChI: 1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1
