(1R,5S,7R)-7-(((4S,6R)-6-((R)-2-hydroxynonyl)-2,2-dimethyl-1,3-dioxan-4-yl)methyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one | 1016902-01-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: (1R,5S,7R)-7-(((4S,6R)-6-((R)-2-hydroxynonyl)-2,2-dimethyl-1,3-dioxan-4-yl)methyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
• CAS: 1016902-01-4
• 化学式: C₂₃H₄₀O₆
• 分子量: 412.567
• InChiKey: XMAKBCLNPHLLKP-WMDQAZIPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.26
• 重原子数：
  29.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  74.22
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  polyrhacitide B 、 2,2-二甲氧基丙烷 在 4-甲基苯磺酸吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 (1R,5S,7R)-7-((S)-3-((4S,6R)-6-heptyl-2,2-dimethyl-1,3-dioxan-4-yl)-2-hydroxypropyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one 、 (1R,5S,7R)-7-(((4S,6R)-6-((R)-2-hydroxynonyl)-2,2-dimethyl-1,3-dioxan-4-yl)methyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
  参考文献：
  名称：

  Bicyclic Polyketide Lactones from Chinese Medicinal Ants, Polyrhacis lamellidens

  摘要：

  Two new bicyclic polyketide lactones, polyrhacitides A (1) and B (2), were isolated from Chinese medicinal ants, Polyrhacis lamellidens, which have been used as an effective therapeutic agent to treat rheumatoid arthritis and hepatitis in China. Their absolute structures were elucidated on the basis of spectroscopic analyses and chemical evidence. The occurrence of polyketides with similar structures in plants of the Lamiaceae, Lauraceae, and Staphyleaceae indicates their significance in the study of chemical ecology.

  DOI：

  10.1021/np070558l

文献信息

• Bicyclic Polyketide Lactones from Chinese Medicinal Ants, <i>Polyrhacis lamellidens</i>
  作者：Zhi-Hong Jiang、Qing-Xiong Yang、Takashi Tanaka、Isao Kouno

  DOI：10.1021/np070558l

  日期：2008.4.1

  Two new bicyclic polyketide lactones, polyrhacitides A (1) and B (2), were isolated from Chinese medicinal ants, Polyrhacis lamellidens, which have been used as an effective therapeutic agent to treat rheumatoid arthritis and hepatitis in China. Their absolute structures were elucidated on the basis of spectroscopic analyses and chemical evidence. The occurrence of polyketides with similar structures in plants of the Lamiaceae, Lauraceae, and Staphyleaceae indicates their significance in the study of chemical ecology.