klysimplexin C | 1187441-66-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: klysimplexin C
• 英文别名: [(1R,2S,3R,5R,6R,7R,8R,9R,12S)-3-acetyloxy-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
• CAS: 1187441-66-2
• 化学式: C₂₆H₄₂O₇
• 分子量: 466.615
• InChiKey: WMCSKYPKBWCVNE-XWJYJYPBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  102
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  klysimplexin C 、 (R)-methoxytrifluoromethylphenylacetyl chloride 在 吡啶 作用下， 反应 24.0h， 以87%的产率得到
  参考文献：
  名称：

  Eunicellin-based diterpenoids from the cultured soft coral Klyxum simplex

  摘要：

  Eight new eunicellin-base diterpenoids, klysimplexins A-H (1-8), were isolated from a cultured soft coral Klyxum simplex. Their structures were elucidated by spectroscopic methods, particularly in 1D and 2D NMR experiments. The structure of 1 was further confirmed by a single-crystal X-ray diffraction analysis and the application of modified Mosher's method. Metabolites 2 and 8 were found to be cytotoxic toward a limited panel of cancer cell lines. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tet.2009.06.047