22268-13-9 (9,10-蒽二酮，1,3,6,8-四羟基-2-[（1S）-3-羟基-1-（羟甲基）丙基]-,9,10-Anthracenedione,1,3,6,8-tetrahydroxy-2-[(1S)-3-hydroxy-1-(hydroxymethyl)propyl]-)

快速询单

结构式：

9,10-蒽二酮，1,3,6,8-四羟基-2-[（1S）-3-羟基-1-（羟甲基）丙基]-MOL文件

CAS号：

22268-13-9

中文名称：

9,10-蒽二酮，1,3,6,8-四羟基-2-[（1S）-3-羟基-1-（羟甲基）丙基]-

英文名称：

9,10-Anthracenedione,1,3,6,8-tetrahydroxy-2-[(1S)-3-hydroxy-1-(hydroxymethyl)propyl]-

分子式：

C₁₈H₁₆O₈

分子量：

360.314846038818

9,10-蒽二酮，1,3,6,8-四羟基-2-[（1S）-3-羟基-1-（羟甲基）丙基]-(22268-13-9)名称与标识符

名称

英文别名：

9,10-Anthracenedione,1,3,6,8-tetrahydroxy-2-[(1S)-3-hydroxy-1-(hydroxymethyl)propyl]-;2-[(2S)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione;CHEBI:71639;NCGC00169211-01;2-(1,4-Dihydroxybutan-2-yl)-1,3,6,8-tetrahydroxyanthracene-9,10-dione;BRD-A31606115-001-01-4;22268-13-9;ACon1_000938;Versiconol;AKOS040735298;Q27139777;2-(1,4-dihydroxybutan-2-yl)-1,3,6,8-tetrahydroxy-9,10-anthraquinone;ACon0_001489;MEGxm0_000168;9,10-ANTHRACENEDIONE, 1,3,6,8-TETRAHYDROXY-2-((1S)-3-HYDROXY-1-(HYDROXYMETHYL)PROPYL)-;VERSICONOL, (-)-;G361XOZ80I;CHEBI:71665;(S)-versiconol;ANTHRAQUINONE, 1,3,6,8-TETRAHYDROXY-2-(3-HYDROXY-1-(HYDROXYMETHYL)PROPYL)-, (-)-;Q27139793;9,10-Anthracenedione, 1,3,6,8-tetrahydroxy-2-(3-hydroxy-1-(hydroxymethyl)propyl)-, (-)-;MLS000563187;C20508;2-[(2S)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxy-9,10-anthraquinone;SMR000470850;CHEMBL1721202;HMS2270K17;UNII-G361XOZ80I;Verciconol;DTXSID60944931;

标识符

InChIKey：

ZLIRCPWCWHTYNP-UHFFFAOYSA-N

Inchi：

1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2

SMILES：

OC1C2C(C3C(=CC(=CC=3C(C=2C=C(C=1C(CO)CCO)O)=O)O)O)=O

9,10-蒽二酮，1,3,6,8-四羟基-2-[（1S）-3-羟基-1-（羟甲基）丙基]-(22268-13-9)物化性质

实验特性

PSA : 155.52
折射率 : 1.758
沸点 : 788.4°Cat760mmHg
闪点 : 444.5°C
密度 : 1.68

计算特性

精确分子量 : 360.08448
氢键供体数量 : 6
氢键受体数量 : 8
可旋转化学键数量 : 4
同位素质量 : 360.085
重原子数量 : 26
复杂度 : 551
同位素原子数量 : 0
确定原子立构中心数量 : 1
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） : 1
拓扑分子极性表面积 : 156Å²

9,10-蒽二酮，1,3,6,8-四羟基-2-[（1S）-3-羟基-1-（羟甲基）丙基]-(22268-13-9)相关文献

1. Polyketide-derived fungal metabolites from Bipolaris sorokiniana and their significance in the biosynthesis of sterigmatocystin and aflatoxin B1
Catherine M. Maes,Pieter S. Steyn J. Chem. Soc. Perkin Trans. 1 1984 1137
2. Biosynthesis of versiconal acetate, versiconol acetate, and versiconol, metabolites from cultures of Aspergillus parasiticus treated with dichlorvos. The role of versiconal acetate in aflatoxin biosynthesis
Pieter S. Steyn,Robert Vleggaar,Philippus L. Wessels,De Buys Scott J. Chem. Soc. Perkin Trans. 1 1979 460
3. Structure and carbon-13 nuclear magnetic resonance assignments of versiconal acetate, versiconol acetate, and versiconol, metabolites from cultures of Aspergillus parasiticus treated with dichlorvos
Pieter S. Steyn,Robert Vleggaar,Philippus L. Wessels,Richard J. Cole,De Buys Scott J. Chem. Soc. Perkin Trans. 1 1979 451
4. Synthesis of model compounds of some biogenetic precursors of aflatoxin B1
Charles P. Gorst-Allman,Pieter S. Steyn J. Chem. Soc. Perkin Trans. 1 1987 163
5. Chemical diversity, medicinal potentialities, biosynthesis, and pharmacokinetics of anthraquinones and their congeners derived from marine fungi: a comprehensive update
Mohamed Sebak,Fatma Molham,Claudio Greco,Mohamed A. Tammam,Mansour Sobeh,Amr El-Demerdash RSC Adv. 2022 12 24887
6. Native roles of Baeyer–Villiger monooxygenases in the microbial metabolism of natural compounds
Carmien Tolmie,Martha S. Smit,Diederik J. Opperman Nat. Prod. Rep. 2019 36 326
7. The biosynthesis of polyketides
T. J. Simpson Nat. Prod. Rep. 1985 2 321
8. Biosynthesis of polyketides (other than actinomycete macrolides)
Bernard J. Rawlings Nat. Prod. Rep. 1999 16 425
9. Index pages
Nat. Prod. Rep. 1985 2 I1
10. Studies in mycological chemistry. Part XXIX. Total synthesis of (±)-O-methylaversin [(±)-tri-O-methylversicolorin B]: the structure of aversin
G. M. Holmwood,John C. Roberts J. Chem. Soc. C 1971 3899

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