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小分子和化合物库
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厄贝沙坦-d7CAS号: 1329496-43-6分子式: C25H21D7N6O 分子量: 435.57IUPAC Name: 2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-oneSMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5InChIKey: YOSHYTLCDANDAN-NCKGIQLSSA-NInChI: 1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)/i1D3,2D2,3D2
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孕酮-d9CAS号: 15775-74-3 Compound CID : 71309321分子式: C21H21D9O2 分子量: 323.52IUPAC Name: (8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-oneSMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)CInChIKey: RJKFOVLPORLFTN-PQIPVKAESA-NInChI: 1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1/i1D3,4D2,8D2,12D,17D
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2-酮基-3-(甲基-d₃)-丁酸 acid-1,2,3,4-¹³C₄ 钠盐CAS号: 1215605-14-3分子式: 13CH313CH(CD3)13CO13CO2Na 分子量: 145.09SMILES: [Na+].[2H]C([2H])([2H])[13CH]([13CH3])[13C](=O)[13C]([O-])=OInChIKey: WIQBZDCJCRFGKA-SSBGHZRHSA-MInChI: 1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1/i1D3,2+1,3+1,4+1,5+1;
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D-糖酸钙四水合物CAS号: 5793-89-5分子式: C6H8CaO8·4H2O 分子量: 320.3IUPAC Name: calcium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate;tetrahydrateSMILES: C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.O.O.O.O.[Ca+2]InChIKey: ZQWFSIZRQANUDA-WQMSYZFBSA-LInChI: 1S/C6H10O8.Ca.4H2O/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;;;;;/h1-4,7-10H,(H,11,12)(H,13,14);;4*1H2/q;+2;;;;/p-2/t1-,2-,3-,4+;;;;;/m0...../s1
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Fmoc-Gly-OH-¹³C₂,¹⁵NCAS号: 285978-13-4分子式: (H15N-Fmoc)13CH213CO2H 分子量: 300.28IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)acetic acidSMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC(=O)OInChIKey: NDKDFTQNXLHCGO-KBBTWOTBSA-NInChI: 1S/C17H15NO4/c19-16(20)9-18-17(21)22-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,18,21)(H,19,20)/i9+1,16+1,18+1
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吡哆醇-(甲基-d₃)盐酸盐CAS号: 1189921-12-7 Compound CID : 46782823分子式: C8H12ClNO3 分子量: 208.66IUPAC Name: 4,5-bis(hydroxymethyl)-2-(trideuteriomethyl)pyridin-3-ol;hydrochlorideSMILES: CC1=NC=C(C(=C1O)CO)CO.ClInChIKey: ZUFQODAHGAHPFQ-NIIDSAIPSA-NInChI: 1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H/i1D3;
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甘氨酸-1-¹³C,¹⁵NCAS号: 112898-03-0分子式: H215NCH213CO2H 分子量: 77.05IUPAC Name: 2-(15N)azanylacetic acidSMILES: C(C(=O)O)NInChIKey: DHMQDGOQFOQNFH-SUEIGJEOSA-NInChI: 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i2+1,3+1
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甘氨酸-¹³C₂,¹⁵NCAS号: 211057-02-2分子式: H215N13CH213CO2H 分子量: 78.05IUPAC Name: 2-(15N)azanylacetic acidSMILES: C(C(=O)O)NInChIKey: DHMQDGOQFOQNFH-VMIGTVKRSA-NInChI: 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1+1,2+1,3+1
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