(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one

• ChemBase编号: 157468
• 分子式: C21H30O11
• 平均质量: 458.4563
• 单一同位素质量: 458.17881178
• SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]1(C[C@H]([C@H]([C@]31CO3)O2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2C[C@]3([C@]4([C@@H]2O[C@H]2[C@]3(CO)[C@H](O)C(=O)C(=C2)C)OC4)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10-,11-,13-,14+,15-,16-,17-,18-,19-,20-,21+/m1/s1
• InChIKey: PUMXWMGECQIOGB-SMSDQXDJSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-one
• IUPAC传统名: (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-one
• 别名: 脱氧雪腐镰刀菌烯醇-3-葡萄糖苷 溶液; Deoxynivalenol 3-glucoside solution

登记号

• CAS号: 131180-21-7
• EC号: 200-835-2
• MDL号: MFCD11114484
• Beilstein号: 5462389
• PubChem SID: 162251605
• PubChem CID: 71312510

理论计算性质

• Acid pKa: 12.100976
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -2.7395327
• LogD (pH = 7.4): -2.7395413
• Log P: -2.7395325
• 摩尔折射率: 104.0339 cm^3
• 极化性: 42.42558 Å^3
• 极化表面积: 178.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 42.8 °F; 6 °C

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 11-20/21/22-36
• 安全公开号: 16-36/37
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H319-H332
• GHS警示性声明: P210-P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: -20°C

产品相关信息

• 浓度: 50 μg/mL in acetonitrile
• 级别: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C21H30O11

详细说明

Sigma Aldrich - 32911

General description
Certan Vial