小分子和化合物库
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卡帕色烯CAS号: 57498-96-1分子式: C20H16O5 分子量: 336.34IUPAC Name: 5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-oneSMILES: CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)CInChIKey: YXOATFKTEDZPFL-UHFFFAOYSA-NInChI: 1S/C20H16O5/c1-20(2)8-7-13-16(25-20)10-17-18(19(13)23)14(22)9-15(24-17)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3
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同甘酸CAS号: 35986-06-2分子式: C11H20O4 分子量: 216.27IUPAC Name: (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acidSMILES: CCC(CC1CCC(O1)C(C)C(=O)O)OInChIKey: HTCUURQJNZBKIA-XFWSIPNHSA-NInChI: 1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t7-,8+,9+,10-/m1/s1
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哥伦宾CAS号: 546-97-4分子式: C20H22O6 分子量: 358.39IUPAC Name: (1R,2S,3S,5S,8R,11R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dioneSMILES: CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5InChIKey: AALLCALQGXXWNA-QJNFORGASA-NInChI: 1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1
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坎地酮CAS号: 77727-18-5分子式: C22H24O4 分子量: 352.42IUPAC Name: (2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-oneSMILES: CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)CC(O2)C3=CC=CC=C3)CInChIKey: JYESOAFLKFHYHP-SFHVURJKSA-NInChI: 1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3/t18-/m0/s1
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埃尔霉素ACAS号: 128061-13-2 Compound CID : 23815264分子量: 344.36SMILES: C[C@H]1CC2=C(C3C(=O)C4=C([C@@H]([C@]3([C@@H](C2)O)O)O)C(=CC=C4)O)C(=O)C1InChIKey: PKPHZFVECLENRP-UHFFFAOYSA-NInChI: 1S/C19H20O6/c1-8-5-9-7-13(22)19(25)16(14(9)12(21)6-8)17(23)10-3-2-4-11(20)15(10)18(19)24/h2-4,8,13,16,18,20,22,24-25H,5-7H2,1H3
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大沙人CAS号: 482-53-1分子式: C25H24O5 分子量: 404.46IUPAC Name: 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-oneSMILES: CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C=CC(O2)(C)C)CInChIKey: DCTLJGWMHPGCOS-UHFFFAOYSA-NInChI: 1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3
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对香豆醇4-O-葡萄糖苷CAS号: 120442-73-1分子式: C15H20O7 分子量: 312.32IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4,5-triolSMILES: C1=CC(=CC=C1C=CCO)OC2C(C(C(C(O2)CO)O)O)OInChIKey: CRVXJSNSTGEXDX-HHMSBIESSA-NInChI: 1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1
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异嗜铬酮 VICAS号: 167173-91-3 Compound CID : 6443570分子式: C23H28ClNO5 分子量: 433.93IUPAC Name: [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] acetateSMILES: CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1CCO)(C)OC(=O)C)ClInChIKey: ZQLIAKJHIRHCFA-XIIQHIPDSA-NInChI: 1S/C23H28ClNO5/c1-6-14(2)11-15(3)7-8-17-12-18-19(13-25(17)9-10-26)21(28)23(5,30-16(4)27)22(29)20(18)24/h7-8,11-14,26H,6,9-10H2,1-5H3/b8-7+,15-11+/t14-,23+/m0/s1
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异普鲁丁 7-O-葡萄糖苷CAS号: 128856-77-9分子式: C22H22O10 分子量: 446.4IUPAC Name: 3-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneSMILES: COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)OInChIKey: KSVVGBSBNPMXJF-RECXWPGBSA-NInChI: 1S/C22H22O10/c1-29-14-6-12(31-22-21(28)20(27)19(26)16(8-23)32-22)7-15-17(14)18(25)13(9-30-15)10-2-4-11(24)5-3-10/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
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