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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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rel-盐酸帕罗西汀-d4CAS号: 1217683-35-6 Compound CID : 76973866分子式: C19H17D4ClFNO3 分子量: 369.85IUPAC Name: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine;hydrochlorideSMILES: FC(C([2H])=C1[2H])=C([2H])C([2H])=C1[C@H]2[C@H](COC3=CC=C(OCO4)C4=C3)CNCC2.ClInChIKey: GELRVIPPMNMYGS-TYPQLLAASA-NInChI: 1S/C19H20FNO3.ClH/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;/h1-6,9,14,17,21H,7-8,10-12H2;1H/t14-,17-;/m0./s1/i1D,2D,3D,4D;
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罗苏伐他汀-d3钠盐CAS号: 1279031-70-7 Compound CID : 45359102分子式: C22H24D3FN3O6S・Na 分子量: 506.54IUPAC Name: sodium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl(trideuteriomethyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoateSMILES: CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.[Na+]InChIKey: RGEBGDYYHAFODH-SYRJKFITSA-MInChI: See more
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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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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
