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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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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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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
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L-精氨酸盐酸盐分子式: C6H14N4O2·HCl 分子量: 210.66IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochlorideSMILES: Cl[H].N[C@@H](CCCNC(N)=N)C(O)=OInChIKey: KWTQSFXGGICVPE-WCCKRBBISA-NInChI: 1S/C6H14N4O2.ClH/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H/t4-;/m0./s1
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