(25R)-N,N'-diacetyl-3β-amino-22,26-imino-16β,23-oxido-5α-cholestan-22,23 dione | 105070-16-4

• 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: (25R)-N,N'-diacetyl-3β-amino-22,26-imino-16β,23-oxido-5α-cholestan-22,23 dione
• 英文别名: (25R)-N,N'-Diacetyl-3β-amino-22,26-imino-16β,23-oxido-22,23-seco-5α-cholestan-22,23-dion；3β-Acetamido-22,26-acetylepimino-16α,23-epoxy-22,23-seco-5α-25βH-cholestandion-(22,23)；6'-acetyl-3β-acetylamino-4'α,8'α-dimethyl-(5α,16β,17α)-hexahydro-androstano[16,17-b][1,6]oxazecine-5',10'-dione；(25R)-28-acetyl-3β-acetylamino-16α-hydroxy-22-oxo-(5α)-16,28;22,23-diseco-solanidan-23-oic acid lactone
• CAS: 105070-16-4
• 化学式: C₃₁H₄₈N₂O₅
• 分子量: 528.733
• InChiKey: RYGHJAQMZPUCHJ-JZCUYYOMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.72
• 重原子数：
  38.0
• 可旋转键数：
  1.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  92.78
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  (22R,23S,25R)-N,N'-diacetyl-3β-amino-22,26-imino-16β,23-epoxy-5α-cholestan-23β-ol 在 溶剂黄146 、 chromium(VI) oxide 作用下， 反应 4.0h， 以59%的产率得到(25R)-N,N'-diacetyl-3β-amino-22,26-imino-16β,23-oxido-5α-cholestan-22,23 dione
  参考文献：
  名称：

  Solanocapsine derivatives as potential inhibitors of acetylcholinesterase: Synthesis, molecular docking and biological studies

  摘要：

  The investigation of natural products in medicinal chemistry is essential today. In this context, acetylcholinesterase (AChE) inhibitors comprise one type of the compounds most actively studied in the search for an effective treatment of symptoms of Alzheimer's disease. This work describes the isolation of a natural compound, solanocapsine, the preparation of its chemical derivatives, the evaluation of AChE inhibitory activity, and the structure-activity analysis of relevant cases. The influence of structural variations on the inhibitory potency was carefully investigated by modifying different reactive parts of the parent molecule. A theoretical study was also carried out into the binding mode of representative compounds to the enzyme through molecular modeling. The biological properties of the series were investigated. Through this study valuable information was obtained of steroidal alkaloid-type compounds as a starting point for the synthesis of AChE inhibitors. (C) 2015 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2015.09.001

文献信息

• Schreiber,K.; Ripperger,H., Justus Liebigs Annalen der Chemie, 1962, vol. 655, p. 114 - 135
  作者：Schreiber,K.、Ripperger,H.

  DOI：——

  日期：——