2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl benzoate | 1438289-12-3

• 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: 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl benzoate
• CAS: 1438289-12-3
• 化学式: C₂₂H₂₈O₂
• 分子量: 324.463
• InChiKey: FDIHMXMKENKYLN-RZUBCFFCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  24
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  β-榄香烯 在 sodium hypochlorite 、 水 、 potassium iodide 、 sodium hydroxide 作用下， 以 六甲基磷酰三胺 、 二氯甲烷 、 溶剂黄146 、 甲苯 为溶剂， 反应 18.0h， 生成 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl benzoate
  参考文献：
  名称：

  Synthesis, characterization, and in vitro antiproliferative activity of novel β-elemene monosubstituted derivatives

  摘要：

  A series of beta-elemene monosubstituted ester, carbamate, acylamide, and carbamidine derivatives were synthesized via intermediates, beta-elemene alcohol and beta-elemene amine, which were synthesized from the traditional Chinese medicine, beta-elemene. The structures of all the new compounds were characterized by NMR, IR, and HRMS. Their in vitro antiproliferative activities on HeLa cell line were tested through the WST-1 assay. The results show that the in vitro antiproliferative activities of the novel compounds are improved compared to that of the parent beta-elemene.

  DOI：

  10.1007/s00044-013-0615-3

文献信息

• Synthesis, characterization, and in vitro antiproliferative activity of novel β-elemene monosubstituted derivatives
  作者：Guifeng Liu、Zhenwu Kong、Yumei Shen

  DOI：10.1007/s00044-013-0615-3

  日期：2013.7

  A series of beta-elemene monosubstituted ester, carbamate, acylamide, and carbamidine derivatives were synthesized via intermediates, beta-elemene alcohol and beta-elemene amine, which were synthesized from the traditional Chinese medicine, beta-elemene. The structures of all the new compounds were characterized by NMR, IR, and HRMS. Their in vitro antiproliferative activities on HeLa cell line were tested through the WST-1 assay. The results show that the in vitro antiproliferative activities of the novel compounds are improved compared to that of the parent beta-elemene.