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小分子和化合物库
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丹参素钠CAS号: 67920-52-9 Compound CID : 23711819分子式: C9H9NaO5 分子量: 220.15IUPAC Name: sodium;3-(3,4-dihydroxyphenyl)-2-hydroxypropanoateSMILES: C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O.[Na+]InChIKey: ZMMKVDBZTXUHFO-UHFFFAOYSA-MInChI: 1S/C9H10O5.Na/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14;/h1-3,8,10-12H,4H2,(H,13,14);/q;+1/p-1
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去氢胆酸分子式: C24H34O5 分子量: 402.52IUPAC Name: (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acidSMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)CInChIKey: OHXPGWPVLFPUSM-KLRNGDHRSA-NInChI: 1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
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硫酸阿托品一水合物分子式: C34H46N2O6.H2SO4.H2O 分子量: 694.83IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrateSMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.O.OS(=O)(=O)OInChIKey: JPKKQJKQTPNWTR-BRYCGAMXSA-NInChI: 1S/2C17H23NO3.H2O4S.H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2/t2*13-,14+,15?,16?;;
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Nudifloramide-d3CAS号: 1207384-48-2分子式: C7H5D3N2O2 分子量: 155.17IUPAC Name: 6-oxo-1-(trideuteriomethyl)pyridine-3-carboxamideSMILES: CN1C=C(C=CC1=O)C(=O)NInChIKey: JLQSXXWTCJPCBC-FIBGUPNXSA-NInChI: 1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)/i1D3
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rac-变肾上腺素-d3盐酸盐CAS号: 1215507-88-2 Compound CID : 46782135分子式: C10H13D3ClNO3 分子量: 236.71IUPAC Name: 4-[1-hydroxy-2-(trideuteriomethylamino)ethyl]-2-methoxyphenol;hydrochlorideSMILES: CNCC(C1=CC(=C(C=C1)O)OC)O.ClInChIKey: HRIQFVCFOPJYEQ-NIIDSAIPSA-NInChI: 1S/C10H15NO3.ClH/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2;/h3-5,9,11-13H,6H2,1-2H3;1H/i1D3;
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度琉平-d3CAS号: 136765-31-6分子式: C19H18D3NS 分子量: 298.46IUPAC Name: (3E)-N,N-dimethyl-3-(1,2,3-trideuterio-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amineSMILES: CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31InChIKey: PHTUQLWOUWZIMZ-TVUQWVDKSA-NInChI: 1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+/i5D,6D,10D
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氨氯地平-d4马来酸盐CAS号: 1185246-15-4分子式: C24H25D4ClN2O9 分子量: 528.97IUPAC Name: (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylateSMILES: NC([2H])([2H])C([2H])([2H])OCC1=C(C(OCC)=O)C(C2=CC=CC=C2Cl)C(C(OC)=O)=C(C)N1.O=C(O)/C=C\C(O)=OInChIKey: TZNOWAJJWCGILX-IBTKSTAFSA-NInChI: 1S/C20H25ClN2O5.C4H4O4/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-3(6)1-2-4(7)8/h5-8,17,23H,4,9-11,22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/i9D2,10D2;
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4'-羟基双氯芬酸-D4CAS号: 254762-27-1分子式: C14H7D4Cl2NO3 分子量: 316.17IUPAC Name: 2-[2,3,4,5-tetradeuterio-6-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acidSMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)ClInChIKey: KGVXVPRLBMWZLG-RHQRLBAQSA-NInChI: 1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)/i1D,2D,3D,4D
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柠檬酸铵分子式: C6H17N3O7 分子量: 243.22IUPAC Name: triazanium;2-hydroxypropane-1,2,3-tricarboxylateSMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+]InChIKey: YWYZEGXAUVWDED-UHFFFAOYSA-NInChI: 1S/C6H8O7.3H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3
