2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile

• ChemBase编号: 172415
• 分子式: C11H19NO6
• 平均质量: 261.27166
• 单一同位素质量: 261.12123733
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)OC(CC)(C)C#N)O)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H](OC(C#N)(CC)C)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11?/m1/s1
• InChIKey: WEWBWVMTOYUPHH-GXUZYPEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile
• IUPAC传统名: 2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile
• 别名: 2-(β-D-Glucopyranosyloxy)-2-methylbutyronitrile; (2R)-2-(β-D-Glucopyranosyloxy)-2-methyl-butanenitrile; Lotaustralin

登记号

• CAS号: 534-67-8
• PubChem SID: 164228325
• PubChem CID: 23638286

理论计算性质

• Acid pKa: 12.208422
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.229428
• LogD (pH = 7.4): -1.2294347
• Log P: -1.229428
• 摩尔折射率: 59.4697 cm^3
• 极化性: 24.177946 Å^3
• 极化表面积: 123.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Semi-Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - L471250

A bioactive constituent of Chinese natural medicines.

参考文献

• Masayuki, Y., et al.: Chem. Pharm. Bull., 45(9)
• 1498 (1997)