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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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甲酰胺-d₃CAS号: 43380-64-9分子式: DCOND2 分子量: 48.06IUPAC Name: N,N,1-trideuterioformamideSMILES: C(=O)NInChIKey: ZHNUHDYFZUAESO-AYQNKDEESA-NInChI: 1S/CH3NO/c2-1-3/h1H,(H2,2,3)/i1D/hD2
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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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肌酸-（甲基-d₃）一水合物CAS号: 284664-86-4 EC号: 200-306-6(unlabeled)分子式: C4H6D3N3O2•H2O 分子量: 134.151802IUPAC Name: 2-[carbamimidoyl(trideuteriomethyl)amino]acetic acid;hydrateSMILES: CN(CC(=O)O)C(=N)N.OInChIKey: MEJYXFHCRXAUIL-NIIDSAIPSA-NInChI: 1S/C4H9N3O2.H2O/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H2/i1D3;
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苄基-2,3,4,5,6-d₅醇CAS号: 68661-10-9分子式: C7H3D5O 分子量: 113.17IUPAC Name: (2,3,4,5,6-pentadeuteriophenyl)methanolSMILES: C1=CC=C(C=C1)COInChIKey: WVDDGKGOMKODPV-RALIUCGRSA-NInChI: 1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i1D,2D,3D,4D,5D
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苄基-d₇醇CAS号: 71258-23-6分子式: C7HD7O 分子量: 115.18IUPAC Name: dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methanolSMILES: C1=CC=C(C=C1)COInChIKey: WVDDGKGOMKODPV-XZJKGWKKSA-NInChI: 1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i1D,2D,3D,4D,5D,6D2
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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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马来酸-2,3-d₂CAS号: 24461-33-4分子式: C4H2D2O4 分子量: 118.08IUPAC Name: (Z)-2,3-dideuteriobut-2-enedioic acidSMILES: C(=CC(=O)O)C(=O)OInChIKey: VZCYOOQTPOCHFL-PBKRRWIGSA-NInChI: 1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/i1D,2D
