黄绵马酸 | 114-42-1
中文名称:
黄绵马酸
英文名称:
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]-
CAS No.:
114-42-1
分子式:
C2 4 H3 0 O8
分子量:
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
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
- 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
1.
376. Constituents of Filix Mas. Part III. Albaspidin
A. McGookin,Alexander Robertson,T. H. Simpson J. Chem. Soc. 1953 1828
2.
670. β-Triketones. Part I. The structures of angustione, dehydroangustione, calythrone, and flavaspidic acid
Arthur J. Birch J. Chem. Soc. 1951 3026
3.
Determination of the absolute configuration of (–)-N-ethyl-N-methylaniline oxide by X-ray analysis: the molecular geometry of an N-oxide salt
Ronald L. Muntz,William H. Pirkle,Iain C. Paul J. Chem. Soc. Perkin Trans. 2 1972 483
4.
Organic chemistry
J. Chem. Soc. Abstr. 1902 82 A1
5.
Phloroglucinol compounds of natural origin
Inder Pal Singh,Sandip B. Bharate Nat. Prod. Rep. 2006 23 558
6.
Organic chemistry
J. Chem. Soc. Abstr. 1904 86 A361
7.
Efficient syntheses and antimicrobial activities of new thiophene containing pyranone and quinolinone derivatives using manganese(iii) acetate: the effect of thiophene on ring closure–opening reactions
Mehtap ?zgür,Mehmet Y?lmaz,Hiroshi Nishino,Eda ?inar Avar,Hakan Dal,A. Tar?k Pekel,Tuncer H?kelek New J. Chem. 2019 43 5737
8.
Phloroglucinol compounds of natural origin: Synthetic aspects
Inder Pal Singh,Jasmeen Sidana,Sandip B. Bharate,William J. Foley Nat. Prod. Rep. 2010 27 393
9.
Index of subjects
J. Chem. Soc. Abstr. 1902 82 B811
10.
Organic chemistry
J. Chem. Soc. Abstr. 1902 82 A733
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