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小分子和化合物库
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11-脱氧皮质醇-2,2,4,6,6-d₅CAS号: 1258063-56-7分子式: C21D5H25O4 分子量: 351.49SMILES: [2H]C1=C2C([2H])([2H])C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC([2H])([2H])C1=OInChIKey: WHBHBVVOGNECLV-NGKMQDFHSA-NInChI: 1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1/i3D2,5D2,11D
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25-羟基维生素D₃-23,24,25,26,27-¹³C₅溶液CAS号: 19356-17-3分子式: C27H44O2 分子量: 400.64IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-olSMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CInChIKey: JWUBBDSIWDLEOM-DTOXIADCSA-NInChI: 1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
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3,7-二甲基黄嘌呤-(二甲基-d₆)CAS号: 117490-40-1分子式: C7H2D6N4O2 分子量: 186.2IUPAC Name: 3,7-bis(trideuteriomethyl)purine-2,6-dioneSMILES: CN1C=NC2=C1C(=O)NC(=O)N2CInChIKey: YAPQBXQYLJRXSA-WFGJKAKNSA-NInChI: 1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/i1D3,2D3
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4-氨基丁酸-2,2,3,3,4,4-d₆CAS号: 70607-85-1分子式: C4H9NO2 分子量: 109.16IUPAC Name: 4-amino-2,2,3,3,4,4-hexadeuteriobutanoic acidSMILES: C(CC(=O)O)CNInChIKey: BTCSSZJGUNDROE-NMFSSPJFSA-NInChI: 1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/i1D2,2D2,3D2
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Captan-3,3,4,5,6,6-d₆CAS号: 1330190-00-5分子式: C9H8Cl3NO2S 分子量: 306.63IUPAC Name: 4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dioneSMILES: C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)ClInChIKey: LDVVMCZRFWMZSG-TZCZJOIZSA-NInChI: 1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/i1D,2D,3D2,4D2
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DL-丙氨酸-3,3,3-d₃CAS号: 53795-94-1分子式: CD3CH(NH2)CO2H 分子量: 92.11IUPAC Name: 2-amino-3,3,3-trideuteriopropanoic acidSMILES: CC(C(=O)O)NInChIKey: QNAYBMKLOCPYGJ-FIBGUPNXSA-NInChI: 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/i1D3
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DL-亮氨酸-d₁₀CAS号: 29909-01-1分子式: (CD3)2CDCD2CD(NH2)CO2H 分子量: 141.23IUPAC Name: 2-amino-2,3,3,4,5,5,5-heptadeuterio-4-(trideuteriomethyl)pentanoic acidSMILES: CC(C)CC(C(=O)O)NInChIKey: ROHFNLRQFUQHCH-SHJFKSRGSA-NInChI: 1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/i1D3,2D3,3D2,4D,5D
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L-赖氨酸-4,4,5,5-d₄盐酸盐CAS号: 284664-96-6分子式: C6H11D4ClN2O2 分子量: 186.67IUPAC Name: (2S)-2,6-diamino-4,4,5,5-tetradeuteriohexanoic acid;hydrochlorideSMILES: C(CCN)CC(C(=O)O)N.ClInChIKey: BVHLGVCQOALMSV-UGJIAQRQSA-NInChI: 1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1/i1D2,2D2;
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L-赖氨酸-¹³C₆盐酸盐CAS号: 1228077-86-8分子式: H2N(13CH2)413CH(NH2)13CO2H·HCl 分子量: 188.6IUPAC Name: (2S)-2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid;hydrochlorideSMILES: C(CCN)CC(C(=O)O)N.ClInChIKey: BVHLGVCQOALMSV-BOBMYJBMSA-NInChI: 1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1/i1+1,2+1,3+1,4+1,5+1,6+1;
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α-生育酚（苯基-5,7-二甲基-d₆）CAS号: 113892-08-3分子式: C29H50O2 分子量: 436.74IUPAC Name: (2R)-2,8-dimethyl-5,7-bis(trideuteriomethyl)-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-olSMILES: CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)CInChIKey: GVJHHUAWPYXKBD-BCHQTGRQSA-NInChI: 1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1/i5D3,7D3
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β-雌二醇-d₂CAS号: 53866-33-4分子式: C18H22D2O2 分子量: 274.39IUPAC Name: (8R,9S,13S,14S,17S)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diolSMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OInChIKey: VOXZDWNPVJITMN-JXCLBMSPSA-NInChI: 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1/i3D,10D
