(1R,4aS,7S,9R,10aR)-9-Hydroxy-1,4a,7-trimethyl-7-vinyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-phenanthrene-1-carboxylic acid methyl ester | 81680-40-2

• 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: (1R,4aS,7S,9R,10aR)-9-Hydroxy-1,4a,7-trimethyl-7-vinyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-phenanthrene-1-carboxylic acid methyl ester
• 英文别名: methyl (1R,4aS,7S,9R,10aR)-7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
• CAS: 81680-40-2
• 化学式: C₂₁H₃₂O₃
• 分子量: 332.483
• InChiKey: PYHBJCJOQMKMQF-JBYOPCTKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.41
• 重原子数：
  24.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  46.53
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  乙酸酐 、 (1R,4aS,7S,9R,10aR)-9-Hydroxy-1,4a,7-trimethyl-7-vinyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-phenanthrene-1-carboxylic acid methyl ester 生成 (1R,4aS,7S,9R,10aR)-9-Acetoxy-1,4a,7-trimethyl-7-vinyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-phenanthrene-1-carboxylic acid methyl ester
  参考文献：
  名称：

  13C nuclear magnetic resonance spectra of several hydroxy diterpene derivatives

  摘要：

  Abstract13C NMR spectra of several hydroxy diterpene derivatives having a pimarane, isopimarane and (13S, 8α)rosane skeleton have been recorded. The most significant effects caused by the introduction of hydroxyl groups in such a skeleton are demonstrated. The magnitudes of the γ‐ and δ‐effects are large enough to allow their use in sterochemical assignments.

  DOI：

  10.1002/mrc.1270170316
• 作为产物：
  描述：

  epoxy-7,8 α isopimarate de methyle 、 蓝宝石粉 以29%的产率得到
  参考文献：
  名称：

  TARAN, MARTINE;DELMOND, BERNARD, CAN. J. CHEM., 66,(1988) N 7, C. 1558-1565

  摘要：

  DOI：

文献信息

• Taran, Martine; Delmond, Bernard, Canadian Journal of Chemistry, 1988, vol. 66, p. 1558 - 1565
  作者：Taran, Martine、Delmond, Bernard

  DOI：——

  日期：——