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黄绵马酸 | 114-42-1

黄绵马酸结构式图片|114-42-1结构式图片
黄绵马酸
2,5-Cyclohexadien-1-one,3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-
114-42-1
C24H30O8
446.4902
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:黄绵马酸结构式
8237
名称和标识符
InChIKey NHVQLOCTXSMKIX-UHFFFAOYSA-N
Inchi InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-31H,6-10H2,1-5H3
SMILES CCCC(C1=C(O)C(C)=C(O)C(CC2C(O)=C(C(CCC)=O)C(=O)C(C)(C)C=2O)=C1O)=O
别名信息
- 中文别名 -
  • 黄绵马酸
- 英文别名 -
  • 2,5-Cyclohexadien-1-one,3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-
  • 2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
  • flavaspidic acid
  • flaspidic acid-BBBB
  • flavaspidic acid AB
  • Flavaspidic acid BB
  • Flavaspidsaeure
  • Glavaspidic acid
  • Polystichocitrin
  • Toxifren
  • 3,5-Dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-2,5-cyclohexadien-1-one
  • 3,5-Dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-2,5-cyclohexadiene-1-one
  • DTXSID90878659
  • BRN 2068481
  • NSC115497
  • 3,5-DIHYDROXY-4,4-DIMETHYL-2-(1-OXOBUTYL)-6-((2,4,6-TRIHYDROXY-3-METHYL-5-(1-OXOBUTYL)PHENYL)METHYL)-2,5-CYCLOHEXADIEN-1-ONE
  • PHLOROBUTYROPHENONE, 3'-((5-BUTYRYL-2,4-DIHYDROXY-3,3-DIMETHYL-6-OXO-1,4-CYCLOHEXADIEN-1-YL)METHYL)-5'-METHYL-
  • 114-42-1
  • SCHEMBL1785484
  • FLAVASPIDIC ACID .BETA.-FORM [MI]
  • 3'-((5-Butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-5'-methylphloro butyrophenone
  • Butyrophenone, 3'-((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-
  • FLAVASPIDIC ACID [MI]
  • UNII-7HFR949XW9
  • FLAVASPIDIC ACID .ALPHA.-FORM [MI]
  • 2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-((2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-
  • Q5458045
  • 2-butanoyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-4,4-dimethyl-cyclohexa-2,5-dien-1-one
  • Butyrophenone,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl]-2',4',6'-trihydroxy-5'-methyl-
  • NCI60_000345
  • 4-08-00-03748 (Beilstein Handbook Reference)
  • Flavaspidsaeure [German]
  • 2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-
  • CHEMBL291819
  • NSC 115497
  • Flavaspidic acid
  • 7HFR949XW9
  • NS00094857
  • WLN: L6V DHJ BV3 CQ D1 D1 EQ F1R BQ DQ FQ C1 EV3
  • NSC-115497
  • 2, 3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-
物化性质
实验特性
LogP 4.23940
PSA 152.36000
折射率 1.4480 (estimate)
沸点 475.85°C (rough estimate)
熔点 92°C
密度 1.1947 (rough estimate)
计算特性
精确分子量 446.19400
氢键供体数量 5
氢键受体数量 8
可旋转化学键数量 8
同位素质量 446.19406791g/mol
重原子数量 32
复杂度 837
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 0
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) 3.8
互变异构体数量 798
表面电荷 0
拓扑分子极性表面积 152Ų
相关文献
专业数据库参考
PubChemId 8237
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