| 956578-79-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• CAS: 956578-79-3
• 化学式: C₄₁H₅₈N₂O₁₁
• 分子量: 754.918
• InChiKey: IBFQCEVIJDLDJM-SGSGIGITSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.13
• 重原子数：
  54.0
• 可旋转键数：
  17.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  182.11
• 氢给体数：
  5.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  在 盐酸 作用下， 以 丙酮 为溶剂， 反应 1.0h， 以80%的产率得到[(1R,2R,3R,5S)-2,3,5-trihydroxy-5-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-octoxyanilino)-1-oxobutan-2-yl]carbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
  参考文献：
  名称：

  Synthesis of chlorogenic acid derivatives with promising antifungal activity

  摘要：

  Derivatives of chlorogenic acid or its analogues were synthesized by coupling protected chlorogenic acid or its analogues with p-octyloxyaniline and selected amino acids. Most of the compounds exhibited significant potency against Cryptococcus neoformans and Candida species with low toxicity to brine shrimps. The 4,5-dihydroxyl groups in the quinic acid moiety were necessary for the activity and introduction of a free amino group increased the inhibitory activity against Aspergillus fumigatus. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.07.038
• 作为产物：
  描述：

  、 4,5-chlorogenic acid acetonide 在 1-羟基苯并三唑 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以25.4%的产率得到
  参考文献：
  名称：

  Synthesis of chlorogenic acid derivatives with promising antifungal activity

  摘要：

  Derivatives of chlorogenic acid or its analogues were synthesized by coupling protected chlorogenic acid or its analogues with p-octyloxyaniline and selected amino acids. Most of the compounds exhibited significant potency against Cryptococcus neoformans and Candida species with low toxicity to brine shrimps. The 4,5-dihydroxyl groups in the quinic acid moiety were necessary for the activity and introduction of a free amino group increased the inhibitory activity against Aspergillus fumigatus. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.07.038