2β-Hydroxydiole-calciferol

• 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: 2β-Hydroxydiole-calciferol
• 英文别名: 2beta-hydroxyvitamin D3/2beta-hydroxycholecalciferol；(1S,2R,4Z)-4-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2-diol
• 化学式: C₂₇H₄₄O₂
• 分子量: 400.645
• InChiKey: JPHQTWWCNKGWOA-GKWLTTGZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2β-hydroxyprovitamin D3 生成 2β-Hydroxydiole-calciferol
  参考文献：
  名称：

  Synthesis of 2.BETA.-hydroxycholecalciferol (2.BETA.-OH-D3).

  摘要：

  As part of a general exploration of the structure/activity relationships of the vitamin D system, the 2β-hydroxylated analogue of cholecalciferol (vitamin D3) has been prepared from 2β-hydroxy-7-dehydrocholesterol obtained in our previous work as starting material via (i) photochemical conrotatory opening (2 Nf pericyclic reaction) of the B-ring and (ii) thermal 1, 7-antarafacial hydrogen shift (3 Nf pericyclic reaction).

  DOI：

  10.1248/cpb.23.1616