ethyl ent-15α-hydroxymethyl-16α-aminobeyeran-19-oate

• 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: ethyl ent-15α-hydroxymethyl-16α-aminobeyeran-19-oate
• 英文别名: ethyl (1S,4S,5R,9S,10S,13S,14S,15S)-14-amino-15-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• 化学式: C₂₃H₃₉NO₃
• 分子量: 377.568
• InChiKey: PTMNERAYZKJWAJ-HUMGGIHDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  72.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  草酸醛 、 ethyl ent-15α-hydroxymethyl-16α-aminobeyeran-19-oate 以 甲醇 为溶剂， 反应 8.0h， 以80.2%的产率得到
  参考文献：
  名称：

  一种芥酸或其酯选择性氧化制备壬醛方法

  摘要：

  一种芥酸或其酯选择性氧化制备壬醛方法，催化剂是异斯特维醇衍生物的锰配合物，包括以下步骤：向反应釜加入溶剂、芥酸或其酯、催化剂、助催化剂，通入氧气，保持反应釜的压力为0.2~0.7MPa，反应温度为100~170℃，反应时间为60~300分钟，即得壬醛。本发明与已有方法相比，助催化剂过氧化叔丁醇分解产生的自由基与氧气作用生成氧自由基，催化剂异斯特维醇衍生物的锰配合物与芥酸或其酯中的双键作用使其具有更高的反应活性，活化的双键与氧自由基反应生成壬醛；本发明的反应条件温和，对环境友好，并且壬醛的选择性好、收率高。

  公开号：

  CN109553515B
• 作为产物：
  描述：

  ethyl ent-15α,16α-isoxazolidinylbeyeran-19-oate 在 氢气 作用下， 以 甲醇 为溶剂， 60.0 ℃ 、1.0 MPa 条件下， 反应 8.0h， 以83%的产率得到ethyl ent-15α-hydroxymethyl-16α-aminobeyeran-19-oate
  参考文献：
  名称：

  Synthesis, cytotoxic activity evaluation and HQSAR study of novel isosteviol derivatives as potential anticancer agents

  摘要：

  A series of novel isosteviol derivatives bearing amino alcohol and thiourea fragments have been stereo selectively synthesized and screened for their in vitro cytotoxic activities against three human cancer cell lines (HCT-116, HGC-27 and JEKO-1). The results demonstrated that these compounds exhibited prominent cytotoxicities. Especially, the compound Iw displayed the most potent anticancer activities against HCT-116 cell with IC50 value of 1.450 mu M. On the basis of this bioassay results, these derivatives were further investigated by the hologram quantitative structure activity relationship (HQSAR) technique. The optimal HQSAR model with q(2) = 0.663, r(2) = 0.895, SEE = 0.179 was generated using A/B/H/Ch as fragment distinction parameters and 4-7 as fragment size. This model was employed to predict the cytotoxic activities of test set compounds, and the predicted values were in good agreement with the experimental results. The contribution maps derived from the optimal model explained the individual atomic contribution to the total activity of single molecule. (C) 2016 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2016.03.009

文献信息

• 一种环己烯选择性氧化制备1,6-己二醛方法
  申请人：郑州大学

  公开号：CN109369356B

  公开（公告）日：2021-08-10

  本发明公开了一种环己烯选择性氧化制备1,6‑己二醛方法，催化剂是异斯特维醇衍生物的钴配合物，包括以下步骤：向反应釜加入溶剂、环己烯、催化剂、助催化剂，通入氧气，保持反应釜的压力为0.2~0.6MPa，反应温度为120~170℃，反应时间为60~300分钟，即得1,6‑己二醛。本发明与已有方法相比，助催化剂过氧化叔丁醇分解产生的自由基与氧气作用生成氧自由基，催化剂异斯特维醇衍生物的钴配合物与环己烯中的双键作用使其具有更高的反应活性，活化的双键与氧自由基反应生成1,6‑己二醛；本发明对环境友好，1,6‑己二醛的选择性好、收率高。
• Synthesis, cytotoxic activity evaluation and HQSAR study of novel isosteviol derivatives as potential anticancer agents
  作者：Cong-Jun Liu、Shu-Ling Yu、Yan-Ping Liu、Xing-Jie Dai、Ya Wu、Rui-Jun Li、Jing-Chao Tao

  DOI：10.1016/j.ejmech.2016.03.009

  日期：2016.6

  A series of novel isosteviol derivatives bearing amino alcohol and thiourea fragments have been stereo selectively synthesized and screened for their in vitro cytotoxic activities against three human cancer cell lines (HCT-116, HGC-27 and JEKO-1). The results demonstrated that these compounds exhibited prominent cytotoxicities. Especially, the compound Iw displayed the most potent anticancer activities against HCT-116 cell with IC50 value of 1.450 mu M. On the basis of this bioassay results, these derivatives were further investigated by the hologram quantitative structure activity relationship (HQSAR) technique. The optimal HQSAR model with q(2) = 0.663, r(2) = 0.895, SEE = 0.179 was generated using A/B/H/Ch as fragment distinction parameters and 4-7 as fragment size. This model was employed to predict the cytotoxic activities of test set compounds, and the predicted values were in good agreement with the experimental results. The contribution maps derived from the optimal model explained the individual atomic contribution to the total activity of single molecule. (C) 2016 Elsevier Masson SAS. All rights reserved.
• 一种芥酸或其酯选择性氧化制备壬醛方法
  申请人：郑州大学

  公开号：CN109553515B

  公开（公告）日：2022-01-07

  一种芥酸或其酯选择性氧化制备壬醛方法，催化剂是异斯特维醇衍生物的锰配合物，包括以下步骤：向反应釜加入溶剂、芥酸或其酯、催化剂、助催化剂，通入氧气，保持反应釜的压力为0.2~0.7MPa，反应温度为100~170℃，反应时间为60~300分钟，即得壬醛。本发明与已有方法相比，助催化剂过氧化叔丁醇分解产生的自由基与氧气作用生成氧自由基，催化剂异斯特维醇衍生物的锰配合物与芥酸或其酯中的双键作用使其具有更高的反应活性，活化的双键与氧自由基反应生成壬醛；本发明的反应条件温和，对环境友好，并且壬醛的选择性好、收率高。