Dunawithanine C | 141913-28-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: Dunawithanine C
• 英文别名: [(1S,3R,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
• CAS: 141913-28-2
• 化学式: C₄₆H₇₀O₁₉
• 分子量: 927.05
• InChiKey: QHMSSLJMTUALEC-WCYVVETNSA-N

物化性质

• 沸点：
  1032.6±65.0 °C(Predicted)
• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  65
• 可旋转键数：
  11
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  290
• 氢给体数：
  9
• 氢受体数：
  19

反应信息

• 作为产物：
  描述：

  Dunawithanine C peracetate 在 碳酸氢钠 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以15 mg的产率得到1α-Deacetyldunawithanine C
  参考文献：
  名称：

  Withanolide glycosides from dunalia australis*

  摘要：

  Four new withanolide glycosides, (20R,22R)-O-(3)-[beta-D- xylopyranosyl(1----3), beta-D-xylopyranosyl(1----4)]-beta-D-glucopyranosyl-3 beta,20-dihydroxy-1 alpha-acetoxy-witha-5,24-dienolide, (20R,22R)-O-(3)-[beta-D-xylopyranosyl(1----3), beta-D-glucopyranosyl(1----4)]-beta-D-glucopyranosyl-3 beta,20-dihydroxy-1 alpha-acetoxy-witha-5,24-dienolide, (20R,22R)-O-(3)-[beta-D- glucopyranosyl(1----3), beta-D-glucopyranosyl(1----4)]-beta-D-glucopyranosyl- 3 beta,20-dihydroxy-1 alpha-acetoxy-witha-5,24-dienolide and (20R,22R)-O-(3)-[beta-D-glucopyranosyl(1----3), beta-D- glucopyranosyl(1----4)]-beta-D-glucopyranosyl-3 beta, 12 beta,20-trihydroxy- 1 alpha,acetoxy-witha-5,24-dienolide, named dunawithanines C, D, E and F, respectively, were isolated from Dunalia australis. Their structures were elucidated on the basis of spectral and chemical evidence, especially NMR data of the peracetates.

  DOI：

  10.1016/0031-9422(92)80043-e