60696-52-8 (2,5-二羟基-3,6-双[1-（2-甲基丁-3-烯-2-基）-1H-吲哚-3-基]环己-2,5-二烯-1,4-二酮,2,5-dihydroxy-3,6-bis[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione)

快速询单

结构式：

2,5-二羟基-3,6-双[1-（2-甲基丁-3-烯-2-基）-1H-吲哚-3-基]环己-2,5-二烯-1,4-二酮MOL文件

CAS号：

60696-52-8

中文名称：

2,5-二羟基-3,6-双[1-（2-甲基丁-3-烯-2-基）-1H-吲哚-3-基]环己-2,5-二烯-1,4-二酮

英文名称：

2,5-dihydroxy-3,6-bis[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

分子式：

C₃₂H₃₀N₂O₄

分子量：

506.591608524323

2,5-二羟基-3,6-双[1-（2-甲基丁-3-烯-2-基）-1H-吲哚-3-基]环己-2,5-二烯-1,4-二酮(60696-52-8)名称与标识符

名称

英文别名：

2,5-dihydroxy-3,6-bis[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione;2,5-dihydroxy-3,6-bis[1-(2-methylbut-3-en-2-yl)indol-3-yl]cyclohexa-2,5-diene-1,4-dione;Asterriquinone;2,5-bis-[1-(1,1-dimethyl-allyl)-indol-3-yl]-3,6-dihydroxy-[1,4]benzoquinone;2,5-Cyclohexadiene-1,4-dione,2,5-bis(1-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl)-3,6-dihydroxy;2,5-dihydroxy-3,6-bis(1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione;Asterrichinon;2,5-CYCLOHEXADIENE-1,4-DIONE, 2,5-BIS(1-(1,1-DIMETHYL-2-PROPEN-1-YL)-1H-INDOL-3-YL)-3,6-DIHYDROXY-;NSC 289487;UNII-JV64RB1EJO;NSC289487;NCI60_002372;2,4-dione, 2,5-bis[1-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl]-3,6-dihydroxy-;JV64RB1EJO;DTXSID90209505;NSC-289487;2,5-Bis-[1'-(1'',1''-dimethyl-2''-propenyl)-indol-3'-yl]-3,6-dihydroxy-1,4-benzoquinone;60696-52-8;SCHEMBL847899;2,5-Cyclohexadiene-1,4-dione, 2,5-bis[1-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl]-3,6-dihydroxy-;2,5-bis[1-(1,1-dimethylallyl)-1H-indol-3-yl]-3,6-dihydroxy-1,4-benzoquinone;Demethylasterriquinone A1;Demethyl-asterriquinone A1;CHEMBL1966265;2,5-BIS(1-(1,1-DIMETHYL-2-PROPEN-1-YL)-1H-INDOL-3-YL)-3,6-DIHYDROXY-2,5-CYCLOHEXADIENE-1,4-DIONE;Q27122909;CHEBI:51881;2,5-Cyclohexadiene-1,4-dione, 2,5-bis(1-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl)-3,6-dihydroxy-;2,5-bis[1-(1,1-dimethylallyl)indol-3-yl]-3,6-dihydroxy-1,4-benzoquinone;

标识符

InChIKey：

KMHWTYMNRHJTQG-UHFFFAOYSA-N

Inchi：

1S/C32H30N2O4/c1-7-31(3,4)33-17-21(19-13-9-11-15-23(19)33)25-27(35)29(37)26(30(38)28(25)36)22-18-34(32(5,6)8-2)24-16-12-10-14-20(22)24/h7-18,35,38H,1-2H2,3-6H3

SMILES：

OC1C(C(=C(C(C=1C1=CN(C2C=CC=CC=21)C(C=C)(C)C)=O)O)C1=CN(C2C=CC=CC=21)C(C=C)(C)C)=O

2,5-二羟基-3,6-双[1-（2-甲基丁-3-烯-2-基）-1H-吲哚-3-基]环己-2,5-二烯-1,4-二酮(60696-52-8)物化性质

实验特性

LogP : 6.82840
PSA : 84.46000
折射率 : 1.624
沸点 : 726.2°C at 760 mmHg
闪点 : 393°C
密度 : 1.2

计算特性

精确分子量 : 506.22100
氢键供体数量 : 2
氢键受体数量 : 4
可旋转化学键数量 : 6
同位素质量 : 506.221
重原子数量 : 38
复杂度 : 1010
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） : 5.8
拓扑分子极性表面积 : 84.5Å²

2,5-二羟基-3,6-双[1-（2-甲基丁-3-烯-2-基）-1H-吲哚-3-基]环己-2,5-二烯-1,4-二酮(60696-52-8)相关文献

1. Phloroglucinol heterodimers and bis-indolyl alkaloids from the sponge-derived fungus Aspergillus sp. SCSIO 41018
Cui Guo,Pei Wang,Xiuping Lin,Limbadri Salendra,Fandong Kong,Shengrong Liao,Bin Yang,Xuefeng Zhou,Junfeng Wang,Yonghong Liu Org. Chem. Front. 2019 6 3053
2. Prenylated indole derivatives from fungi: structure diversity, biological activities, biosynthesis and chemoenzymatic synthesis
Shu-Ming Li Nat. Prod. Rep. 2010 27 57
3. Natural products of filamentous fungi: enzymes, genes, and their regulation
Dirk Hoffmeister,Nancy P. Keller Nat. Prod. Rep. 2007 24 393
4. Recent progress in the chemistry of non-monoterpenoid indole alkaloids
Masahiro Toyota,Masataka Ihara Nat. Prod. Rep. 1998 15 327
5. Spatial regulation of a common precursor from two distinct genes generates metabolite diversity
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6. Spatial regulation of a common precursor from two distinct genes generates metabolite diversity
Chun-Jun Guo,Wei-Wen Sun,Kenneth S. Bruno,Berl R. Oakley,Nancy P. Keller,Clay C. C. Wang Chem. Sci. 2015 6 5913
7. Substrate and catalytic promiscuity of secondary metabolite enzymes: O-prenylation of hydroxyxanthones with different prenyl donors by a bisindolyl benzoquinone C- and N-prenyltransferase
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8. Hot off the Press
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9. Palladium-catalysed N-annulation routes to indoles: the synthesis of indoles with sterically demanding N-substituents, including demethylasterriquinone A1
Anthony J. Fletcher,Matthew N. Bax,Michael C. Willis Chem. Commun. 2007 4764
10. PKS and NRPS release mechanisms
Liangcheng Du,Lili Lou Nat. Prod. Rep. 2010 27 255

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