65792-05-4 (鹤草酚,2,4-Cyclohexadien-1-one,6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-)

结构式:
CAS号:
65792-05-4
中文名称:
鹤草酚
英文名称:
2,4-Cyclohexadien-1-one,6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-
分子式:
C26H34O8
分子量:
474.543368816376
简介:
仙鹤草酚是蔷薇科植物龙芽草(仙鹤草) Agrimonia pilosa Ledeb.的 根芽,具有驱绦虫、蛔虫、血吸虫等和抗疟等作用。
植物源:

鹤草酚(65792-05-4)名称与标识符

名称

中文别名:
6-[[2,6-二羟基-4-甲氧基-3-甲基-5-(1-氧代丁基)苯基]甲基]-3,5-二羟基-4,6-二甲基-2-(2-甲基-1-氧代丁基)-2,4-环己二烯-1-酮;鹤草酚;
英文别名:
2,4-Cyclohexadien-1-one,6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-;2,4-Cyclohexadien-1-one,6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-met;AGRIMOPHOL;2,4-CYCLOHEXADIEN-1-ONE,6-[[2,6-DIHYDROXY-4-METHOXY-3-METHYL-5-(1-OXOBUTYL)PHENYL]METHYL]-3,5-DIHYDROXY-4,6-DIMETHYL-2-(2-METHYL-1-OXOBUTYL);Agrimophol(um);BRN 2195872;SCHEMBL2313302;2,4-Cyclohexadien-1-one, 6-((2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-3,5-dihydroxy-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-;6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one;AC-20174;2,4-Cyclohexadien-1-one, 3,5-dihydroxy-6-((2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-;6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one;65792-05-4;MEGxp0_000406;AKOS015965215;CID 128292;2,4-Dihydroxy-5-methyl-6-methoxy-3-[[2,4-dihydroxy-3-methyl-6-oxo-5-(1-oxo-2-methylbutyl)-2,4-cyclohexadienyl]methyl]butyrophenone;DTXSID20984297;Q27105699;(6S)-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one;CHEBI:2518;

标识符

InChIKey:
NQGCBDWQKDAGTK-UHFFFAOYSA-N
Inchi:
1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3
SMILES:
OC1=C(C)C(=C(C(C(C)CC)=O)C(C1(C)CC1C(=C(C)C(=C(C(CCC)=O)C=1O)OC)O)=O)O

鹤草酚(65792-05-4)物化性质

实验特性

  • LogP : 4.78840
  • PSA : 141.36000
  • 折射率 : 1.588
  • 沸点 : 713 °C at 760 mmHg
  • 闪点 : 236.8 °C
  • 密度 : 1.265

计算特性

  • 精确分子量 : 474.22500
  • 氢键供体数量 : 4
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 9
  • 同位素质量 : 474.225368
  • 重原子数量 : 34
  • 复杂度 : 887
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 2
  • 确定化学键立构中心数量 : 0
  • 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) : 4.6
  • 拓扑分子极性表面积 : 141

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