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小分子和化合物库
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L-苯丙氨酸-3-¹³CCAS号: 136056-02-5分子式: C6H513CH2CH(NH2)CO2H 分子量: 166.18IUPAC Name: (2S)-2-amino-3-phenyl(313C)propanoic acidSMILES: C1=CC=C(C=C1)CC(C(=O)O)NInChIKey: COLNVLDHVKWLRT-JCNVXSMLSA-NInChI: 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i6+1
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L-谷氨酸-3-¹³CCAS号: 115473-51-3分子式: HO2CCH213CH2CH(NH2)CO2H 分子量: 148.12IUPAC Name: (2S)-2-amino(313C)pentanedioic acidSMILES: C(CC(=O)O)C(C(=O)O)NInChIKey: WHUUTDBJXJRKMK-AANACRNLSA-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/i1+1
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丁酸-1-¹³CCAS号: 38765-83-2分子式: CH3(CH2)213CO2H 分子量: 89.10IUPAC Name: (113C)butanoic acidSMILES: CCCC(=O)OInChIKey: FERIUCNNQQJTOY-AZXPZELESA-NInChI: 1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/i4+1
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乙二醇-¹³C₂CAS号: 104700-12-1分子式: 13C2H6O2 分子量: 64.05IUPAC Name: (1,2-13C2)ethane-1,2-diolSMILES: C(CO)OInChIKey: LYCAIKOWRPUZTN-ZDOIIHCHSA-NInChI: 1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2/i1+1,2+1
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富马酸钠-2,3-¹³C₂CAS号: 287389-39-3分子式: NaO2C13CH=13CHCO2Na 分子量: 162.02SMILES: [Na+].[Na+].[O-]C(=O)\\[13CH]=[13CH]\\C([O-])=OInChIKey: MSJMDZAOKORVFC-CRQBDLPISA-LInChI: 1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;;/i1+1,2+1;;
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月桂酸-1-¹³CCAS号: 93639-08-8分子式: CH3(CH2)1013CO2H 分子量: 201.31IUPAC Name: (113C)dodecanoic acidSMILES: CCCCCCCCCCCC(=O)OInChIKey: POULHZVOKOAJMA-HNHCFKFXSA-NInChI: 1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/i12+1
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氢化肉桂酸-2,3-¹³C₂CAS号: 286367-71-3分子式: C6H513CH213CH2CO2H 分子量: 152.16IUPAC Name: 3-phenyl(2,3-13C2)propanoic acidSMILES: C1=CC=C(C=C1)CCC(=O)OInChIKey: XMIIGOLPHOKFCH-AKZCFXPHSA-NInChI: 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/i6+1,7+1
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甘氨酸-1-¹³CCAS号: 20110-59-2分子式: H2NCH213CO2H 分子量: 76.06IUPAC Name: 2-aminoacetic acidSMILES: C(C(=O)O)NInChIKey: DHMQDGOQFOQNFH-VQEHIDDOSA-NInChI: 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i2+1
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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
