小分子和化合物库
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β-谷甾醇乙酸酯(含菜油甾醇乙酸酯)CAS号: 915-05-9分子式: C31H52O2 分子量: 456.76IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetateSMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)CInChIKey: PBWOIPCULUXTNY-LBKBYZTLSA-NInChI: 1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1
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油酸-d17CAS号: 223487-44-3分子式: C18H17D17O2 分子量: 299.57IUPAC Name: (Z)-11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecadeuteriooctadec-9-enoic acidSMILES: CCCCCCCCC=CCCCCCCCC(=O)OInChIKey: ZQPPMHVWECSIRJ-DUGYPAGXSA-NInChI: 1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2
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L-刀豆氨酸硫酸盐分子式: C5H12N4O3·H2SO4·xH2O 分子量: 274.25(as Anhydrous)IUPAC Name: (2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid;sulfuric acidSMILES: C(CON=C(N)N)C(C(=O)O)N.OS(=O)(=O)OInChIKey: MVIPJKVMOKFIEV-DFWYDOINSA-NInChI: 1S/C5H12N4O3.H2O4S/c6-3(4(10)11)1-2-12-9-5(7)8;1-5(2,3)4/h3H,1-2,6H2,(H,10,11)(H4,7,8,9);(H2,1,2,3,4)/t3-;/m0./s1
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咪鲜安CAS号: 67747-09-5 EC号: 266-994-5分子式: C15H16Cl3N3O2 分子量: 376.67IUPAC Name: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamideSMILES: CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2InChIKey: TVLSRXXIMLFWEO-UHFFFAOYSA-NInChI: 1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
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油酸钠分子式: C18H33NaO2 分子量: 304.44IUPAC Name: sodium;(Z)-octadec-9-enoateSMILES: [Na+].CCCCCCCC\C=C/CCCCCCCC([O-])=OInChIKey: BCKXLBQYZLBQEK-KVVVOXFISA-MInChI: 1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-;
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反-10-羟基-2-癸烯酸CAS号: 14113-05-4分子式: C10H18O3 分子量: 186.25IUPAC Name: (E)-10-hydroxydec-2-enoic acidSMILES: C(CCCC=CC(=O)O)CCCOInChIKey: QHBZHVUGQROELI-SOFGYWHQSA-NInChI: 1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,1-5,7,9H2,(H,12,13)/b8-6+
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头孢美唑钠CAS号: 56796-39-5 Compound CID : 23666711分子式: C15H16N7NaO5S3 分子量: 493.51IUPAC Name: sodium;(6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateSMILES: CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)[O-].[Na+]InChIKey: BITQGIOJQWZUPL-PBCQUBLHSA-MInChI: 1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1
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1,3-丙二磺酸二钠CAS号: 36589-58-9分子式: C3H6Na2O6S2 分子量: 248.17IUPAC Name: disodium;propane-1,3-disulfonateSMILES: C(CS(=O)(=O)[O-])CS(=O)(=O)[O-].[Na+].[Na+]InChIKey: DKGJFKPIUSHDIT-UHFFFAOYSA-LInChI: 1S/C3H8O6S2.2Na/c4-10(5,6)2-1-3-11(7,8)9;;/h1-3H2,(H,4,5,6)(H,7,8,9);;/q;2*+1/p-2
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