款冬酮 | 104012-37-5

款冬酮
中文名称:款冬酮
英文名称:Tussilagone
CAS No.:104012-37-5
分子式:C23H34O5 分子量:390.5131
名称和标识符
  • InChIKey:CFUPNMDNSQIWBB-UKTHLTGXSA-N
  • Inchi:1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+
  • SMILES:O(C(/C(/[H])=C(\C([H])([H])[H])/C([H])([H])C([H])([H])[H])=O)C1([H])C(=C([H])[H])C2([H])C([H])([H])C(C([H])(C([H])(C([H])([H])[H])OC(C([H])([H])[H])=O)C2([H])C([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H])=O
中文别名
  • 款冬酮
  • 款冬素,款冬花素
  • 款冬酮(分析标准品)
  • 款冬酮, 来源于款冬花
  • 款冬素,款冬花素,款冬花酮
  • 款冬酮(款冬素,款冬花素,款冬花酮
英文别名
  • 2-Pentenoic acid,3-methyl-,(1S,3aR,5R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-ylester, (2E)-
  • [(1R,3aR,5R,7S,7aS)-1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
  • 2-Pentenoic acid,3-methyl-,(1S,3aR,5R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]octahydro-4-methylene...
  • 2-Pentenoic acid,3-methyl-,(1S,3aR,5R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-ind
  • Tussilagone
  • L 652469
  • Tussilagone, 98%, from Farfarae Flos
  • [(1R,5R,7S)-1-(1-Acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-
  • [(1S,3Ar,5R,7S,7aS)-1-[(1R)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
  • [1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
计算特性
  • 精确分子量:390.24100
  • 氢键供体数量:0
  • 氢键受体数量:5
  • 可旋转化学键数量:8
  • 同位素质量:390.24062418 g/mol
  • 重原子数量:28
  • 复杂度:675
  • 同位素原子数量:0
  • 确定原子立构中心数量:5
  • 不确定原子立构中心数量:1
  • 确定化学键立构中心数量:1
  • 不确定化学键立构中心数量:0
  • 共价键单元数量:1
  • 疏水参数计算参考值(XlogP):4.1
  • 互变异构体数量:3
  • 表面电荷:0
  • 拓扑分子极性表面积:69.7
  • 分子量:390.5
实验特性
  • LogP:4.25960
  • PSA:69.67000
  • 熔点:100-101°C
  • 溶解度:Insuluble (8.2E-3 g/L) (25 ºC),
  • 颜色与性状:Powder
  • 密度:1.07±0.1 g/cm3 (20 ºC 760 Torr),