isophysalin B | 26435-77-8

• 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: isophysalin B
• 英文别名: (1R,2S,5S,8S,9R,17R,18R,21S,24R,26S,27S)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-12,14-diene-4,10,22,29-tetrone
• CAS: 26435-77-8
• 化学式: C₂₈H₃₀O₉
• 分子量: 510.541
• InChiKey: HRUAQJXBUYEBPK-IIOAQAAUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  37
• 可旋转键数：
  0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  125
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  physalin B 在 ammonium acetate 、 溶剂黄146 作用下， 反应 25.0h， 生成 isophysalin B
  参考文献：
  名称：

  Benzilic acid rearrangement-type reaction of physalins to neophysalins. Structural revision of one of the dehydration products of physalin A

  摘要：

  The previously proposed structure of an acid-induced dehydration product of physalin A, a 13,14-seco-16,24-cyclosteroid, is revised as having a new carbon skeletal structure named neophysalin. The reaction from physalins to neophysalins proceed via a kind of the benzilic acid rearrangement.

  DOI：

  10.1016/s0040-4020(01)96121-6

文献信息

• Benzilic acid rearrangement-type reaction of physalins to neophysalins. Structural revision of one of the dehydration products of physalin A
  作者：Masao Kawai、Toichi Ogura、Yasuo Butsugan、Tooru Taga、Mitsuo Hayashi

  DOI：10.1016/s0040-4020(01)96121-6

  日期：——

  The previously proposed structure of an acid-induced dehydration product of physalin A, a 13,14-seco-16,24-cyclosteroid, is revised as having a new carbon skeletal structure named neophysalin. The reaction from physalins to neophysalins proceed via a kind of the benzilic acid rearrangement.