3-hydroxy-1-methyl-19-nor-pregna-1,3,5(10)-trien-20-one | 114379-66-7

• 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: 3-hydroxy-1-methyl-19-nor-pregna-1,3,5(10)-trien-20-one
• 英文别名: 3-Hydroxy-1-methyl-19-nor-pregna-1,3,5(10)-trien-20-on；1-[(8S,9S,13S,14S,17S)-3-hydroxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
• CAS: 114379-66-7
• 化学式: C₂₁H₂₈O₂
• 分子量: 312.452
• InChiKey: HXLCFQJGSDSSFK-KYHREEPGSA-N

物化性质

• 熔点：
  250-252 °C(Solv: ethyl ether (60-29-7))
• 沸点：
  471.5±45.0 °C(Predicted)
• 密度：
  1.103±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  pregna-1,4,6,16-tetraene-3,20-dione 生成 3-hydroxy-1-methyl-19-nor-pregna-1,3,5(10)-trien-20-one
  参考文献：
  名称：

  1-Methyl-19-norprogesterone and 1-Methyl-19-nor-17α-hydroxyprogesterone

  摘要：

  DOI：

  10.1021/ja01592a038

文献信息

• Pregnane steroids from a gorgonian coral Subergorgia suberosa with anti-flu virus effects
  作者：Wei Cheng、Jinwei Ren、Qixi Huang、Hailin Long、Hongwei Jin、Liangren Zhang、Huagang Liu、Leen van Ofwegen、Wenhan Lin

  DOI：10.1016/j.steroids.2016.02.003

  日期：2016.4

  Five new pregnane-type steroids namely subergorgols T-X (1-5) and three known analogues (6-8) were isolated from a gorgonian coral Subergorgia suberosa. The structures of new compounds were determined on the basis of extensive spectroscopic (IR, MS, 1D and 2D NMR) data analyses, in association with photochemical transformation and ECD methods for the configurational assignment. Compounds 1-8 were evaluated for the inhibitory effects against H1N1 virus infected in MDCK cells, while subergorgols T-U and 1,2-dehydroprogesterone exerted potent inhibition against AIWSN/33 virus. (C) 2016 Elsevier Inc. All rights reserved.