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114-42-1 (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]-)

结构式：

黄绵马酸结构式图片|114-42-1结构式图片

黄绵马酸MOL文件

CAS号：

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]-

分子式：

C₂₄H₃₀O₈

分子量：

446.490208148956

相关分类：

溶剂及有机化学品 > 有机化合物 > Organic oxygen compounds > Organooxygen compounds > Alkyl-phenylketones

黄绵马酸(114-42-1)名称与标识符

名称

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;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]-;

标识符

InChIKey：

NHVQLOCTXSMKIX-UHFFFAOYSA-N

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：

OC1=C(C(=C(C(CCC)=O)C(C1(C)C)=O)O)CC1C(=C(C)C(=C(C(CCC)=O)C=1O)O)O

黄绵马酸(114-42-1)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 : 152Å²

黄绵马酸(114-42-1)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

目录

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