cinnamic acid ester of methyl lithocholate | 1182822-63-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: cinnamic acid ester of methyl lithocholate
• CAS: 1182822-63-4
• 化学式: C₃₄H₄₈O₄
• 分子量: 520.753
• InChiKey: WGLZQULMBORINS-XGTYQOCNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.86
• 重原子数：
  38.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  cinnamic acid ester of methyl lithocholate 反应 216.0h， 生成 α-truxillic acid-bis(methyl lithocholate) conjugate 、 ε-truxillic acid-bis(methyl lithocholate) conjugate
  参考文献：
  名称：

  UV-induced solvent free synthesis of truxillic acid–bile acid conjugates

  摘要：

  The solvent free UV-induced [2 + 2] intermolecular cycloaddition of two molecules of 3 alpha-cinnamic acid ester of methyl lithocholate produced in 99% yield of alpha- and epsilon-truxillic acid-bis(methyl lithocholate) isomers, which possess two structurally different potential binding sites. A prerequisite for this effective solid state reaction is a proper self-assembled crystal structure of the starting conjugate crystallized from acetonitrile. The crystallization of cinnamic acid ester of methyl lithocholate from acetonitrile produces two different crystalline forms (polymorphs), which is the reason for the solid state formation of two isomers of truxillic acid-bis(methyl lithocholate). (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.05.001
• 作为产物：
  描述：

  肉桂酸 、 3-Alpha-羟基-5-beta-24-胆烷酸甲酯 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 22.0h， 以77%的产率得到cinnamic acid ester of methyl lithocholate
  参考文献：
  名称：

  UV-induced solvent free synthesis of truxillic acid–bile acid conjugates

  摘要：

  The solvent free UV-induced [2 + 2] intermolecular cycloaddition of two molecules of 3 alpha-cinnamic acid ester of methyl lithocholate produced in 99% yield of alpha- and epsilon-truxillic acid-bis(methyl lithocholate) isomers, which possess two structurally different potential binding sites. A prerequisite for this effective solid state reaction is a proper self-assembled crystal structure of the starting conjugate crystallized from acetonitrile. The crystallization of cinnamic acid ester of methyl lithocholate from acetonitrile produces two different crystalline forms (polymorphs), which is the reason for the solid state formation of two isomers of truxillic acid-bis(methyl lithocholate). (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.05.001