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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松香酸分子式: C20H30O2 分子量: 302.45IUPAC Name: (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acidSMILES: CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)CInChIKey: RSWGJHLUYNHPMX-ONCXSQPRSA-NInChI: 1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/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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Cytostatin,PP2A抑制剂CAS号: 156856-30-3 Compound CID : 6326740分子式: C21H32NaO7P 分子量: 450.44IUPAC Name: [(8E,10E,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphateSMILES: CC=CC=CC=CC(C(C)C(CCC(C)C1C(C=CC(=O)O1)C)OP(=O)(O)O)OInChIKey: PQNNIEWMPIULRS-SUTYWZMXSA-NInChI: 1S/C21H33O7P/c1-5-6-7-8-9-10-18(22)17(4)19(28-29(24,25)26)13-11-15(2)21-16(3)12-14-20(23)27-21/h5-10,12,14-19,21-22H,11,13H2,1-4H3,(H2,24,25,26)/b6-5+,8-7+,10-9+
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Cyanine3 NHS酯CAS号: 2632339-91-2 Compound CID : 91757880分子式: C34H40N3BF4O4 分子量: 641.5IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoate;tetrafluoroborateSMILES: [B-](F)(F)(F)F.CC1(C2=CC=CC=C2[N+](=C1C=CC=C3C(C4=CC=CC=C4N3CCCCCC(=O)ON5C(=O)CCC5=O)(C)C)C)CInChIKey: IKCZEWWKZQLLCC-UHFFFAOYSA-NInChI: 1S/C34H40N3O4.BF4/c1-33(2)24-14-8-10-16-26(24)35(5)28(33)18-13-19-29-34(3,4)25-15-9-11-17-27(25)36(29)23-12-6-7-20-32(40)41-37-30(38)21-22-31(37)39;2-1(3,4)5/h8-11,13-19H,6-7,12,20-23H2,1-5H3;/q+1;-1
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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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