小分子和化合物库
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                        Rac Equol-d4,(非对映异构体的混合物)CAS号: 1216469-13-4分子式: C15H10D4O3 分子量: 246.29IUPAC Name: 2,3,4,4-tetradeuterio-3-(4-hydroxyphenyl)-2H-chromen-7-olSMILES: C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OInChIKey: ADFCQWZHKCXPAJ-YHBSYLJLSA-NInChI: 1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/i7D2,9D,12D
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                        L-缬氨酸-¹³C5,¹⁵NCAS号: 202407-30-5分子式: 13C5H1115NO2 分子量: 123.1IUPAC Name: (2R)-2-(15N)azanyl-3-(113C)methyl(1,2,3,4-13C4)butanoic acidSMILES: CC(C)C(C(=O)O)NInChIKey: KZSNJWFQEVHDMF-WAPLMMNXSA-NInChI: 1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1
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                        L-丝氨酸-¹³C₃,¹⁵NCAS号: 202407-34-9 Compound CID : 71310240分子式: (¹³C)₃H₇(₁₅N)O₃ 分子量: 109.06SMILES: [13CH2]([C@@H]([13C](=O)O)[15NH2])O
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                        L-天冬氨酸-¹³C₄,¹⁵NCAS号: 202468-27-7分子式: HO213C13CH213CH(15NH2)13CO2H 分子量: 138.07IUPAC Name: (2S)-2-(15N)azanyl(1,2,3,4-13C4)butanedioic acidSMILES: C(C(C(=O)O)N)C(=O)OInChIKey: CKLJMWTZIZZHCS-NYTNKSBQSA-NInChI: 1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i1+1,2+1,3+1,4+1,5+1
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                        丙酮二酸钠 一水合物分子式: C3H2Na2O6 分子量: 180.02IUPAC Name: disodium;2,2-dihydroxypropanedioateSMILES: C(=O)(C(C(=O)[O-])(O)O)[O-].[Na+].[Na+]InChIKey: HMBGDJCPFGQLIO-UHFFFAOYSA-LInChI: 1S/C3H4O6.2Na/c4-1(5)3(8,9)2(6)7;;/h8-9H,(H,4,5)(H,6,7);;/q;2*+1/p-2
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