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小分子和化合物库
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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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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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L-亮氨酸-¹³C₆CAS号: 201740-84-3分子式: (13CH3)213CH13CH213CH(NH2)13CO2H 分子量: 137.13IUPAC Name: (2S)-2-amino-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acidSMILES: CC(C)CC(C(=O)O)NInChIKey: ROHFNLRQFUQHCH-IQUPZBQQSA-NInChI: 1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1
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L-天冬酰胺-¹³C₄一水合物CAS号: 286460-82-0分子式: H2N13CO13CH213CH(NH2)13CO2H·H2O 分子量: 154.1SMILES: [H]O[H].N[13C@@H]([13CH2][13C](N)=O)[13C](O)=OInChIKey: RBMGJIZCEWRQES-KFYBRNFPSA-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/i1+1,2+1,3+1,4+1;
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L-甲硫氨酸-¹³C₅,¹⁵NCAS号: 202468-47-1分子式: 13CH3S13CH213CH213CH(15NH2)13CO2H 分子量: 155.17SMILES: [13CH3]S[13CH2][13CH2][13C@H]([15NH2])[13C](O)=OInChIKey: FFEARJCKVFRZRR-XAFSXMPTSA-NInChI: 1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1
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L-谷氨酰胺-¹³C₅CAS号: 184161-19-1 EC号: 200-292-1分子式: 13C5H10N2O3 分子量: 151.11IUPAC Name: (2S)-2,5-diamino-5-oxopentanoic acidSMILES: [H][13C@](N)([13CH2][13CH2][13C](N)=O)[13C](O)=OInChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-NInChI: 1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
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L-谷氨酸-¹³C₅CAS号: 55443-55-5分子式: ¹³C5H9NO4 分子量: 152.09IUPAC Name: (2S)-2-aminopentanedioic acidSMILES: C(CC(=O)O)C(C(=O)O)NInChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-NInChI: 1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
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L-酪氨酸-¹³C₉CAS号: 55443-60-2分子式: 4-(HO)13C6H413CH213CH(NH2)13CO2H 分子量: 190.12IUPAC Name: (2S)-2-amino-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propanoic acidSMILES: C1=CC(=CC=C1CC(C(=O)O)N)OInChIKey: OUYCCCASQSFEME-ZNZHEFIISA-NInChI: 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1
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油酸-¹³C₁₈CAS号: 287100-82-7分子式: 13CH3(13CH2)713CH=13CH(13CH2)713CO2H 分子量: 300.33IUPAC Name: (Z)-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadec-9-enoic acidSMILES: CCCCCCCCC=CCCCCCCCC(=O)OInChIKey: ZQPPMHVWECSIRJ-IGBBIXMTSA-NInChI: 1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1
