CAS 88337-96-6|(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0<sup>2</sup>,<sup>7</sup>]dodecan]-5'-en-2'-ylmethyl acetate|(1'R,2S,2'R...

基本信息

化学结构

分子式

C₁₇H₂₂O₇

分子量

338.35238

精确质量

338.13655304

电荷

InChI

InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1

InChIKey

IDGRYIRJIFKTAN-HTJQZXIKSA-N

Canonic Smiles

CC(=O)OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@H]1[C@]3([C@]2(C)C[C@H]1O)CO3

Isomeric Smiles

CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]1(C[C@H]([C@H]([C@]31CO3)O2)O)C)COC(=O)C

计算属性

JChem

LogD (pH = 7.4)

-0.53

LogD (pH = 5.5)

-0.53

Log P

-0.53

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

12.75

极化表面积

105.59

极化性

33.33

摩尔折射率

80.77

LOG S

-1.89

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC传统名

(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-ylmethyl acetate

IUPAC标准名

(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate [(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-yl]methyl acetate

别名

15-O-Acetyl-4-deoxynivalenol from Fusarium graminearum15-O-乙酰脱氧瓜萎镰菌醇来源于禾谷镰刀菌15-乙酰氧基-3α,7α-二羟基-12,13-环氧单端孢霉-9-烯-8-酮(3α,7α)-15-(Acetyloxy)-12,13-epoxy-3,7-dihydroxy-trichothec-9-en-8-one15-乙酰氧基-3alpha,7alpha-二羟基-12,13-环氧单端孢霉-9-烯-8-酮15-O-Acetyl-4-deoxynivalenol from Fusarium graminearum15-ADON15-乙酰脱氧瓜萎镰菌醇15-Acetyl Deoxynivalenol15-AcDON15-O-乙酰脱氧瓜萎镰菌醇来源于禾谷镰刀菌Deoxynivalenol 15-Acetate15-乙酰脱氧瓜萎镰菌醇溶液15-Acetylvomitoxin15-Acetyldeoxynivalenol solution15-Acetoxy-3α,7α-dihydroxy-12,13-epoxytrichothec-9-en-8-one15-O-Acetyl-4-deoxynivalenol15-Acetyldeoxynivalenol15-acetyl-DON15-acetyl-deoxynivalenol(3alpha,7alpha)-15-(acetyloxy)-12,13-epoxy-3,7-dihydroxytrichothec-9-en-8-one15-ADON15-(acetyloxy)-12,13-epoxy-3alpha,7alpha-dihydroxytrichothec-9-en-8-one15-AcDON15-acetyldeoxynivalenol

名称和标识

数据登录号

化合物性质

产品相关信息

Empirical Formula (Hill Notation)

C17H22O7

级别

analytical standard, for environmental analysis

浓度

100 μg/mL in acetonitrile

质检报告

下载链接

理化性质

闪点

2 °C

35.6 °F

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

Sigma Aldrich

34133

General description
Certan Vial

TRC

A173515

A mycotoxin produced by the fungi Fusarium culmorum and Fusarium graminearum, inhibits protein synthesis.

ChEBI

CHEBI:146194

A trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-15. A skin and eye irritant, along with its 3-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants.

描述信息

参考文献

PubChem文献

数据源提供

• Ashraf, A.; et al.: Int. J. Biol. Biotechnol., 4, 391 (2007)

• Burlakoti, R., et al.: App. Environ. Microbiol., 74, 6513 (2007)

• Steinmetz, W., et al.: Eur. J. Med. Chem., 44, 4485 (2007)

• Zhang, Y., et al.: Phytopathol., 99, 95 (2007)

参考文献

生物活性

PubChem BioAssay

生物活性