(all-E,3S,5S,6S,3'R)-5,6-dihydro-β,β-carotene-3,5,6,3'-tetrol | 104012-90-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (all-E,3S,5S,6S,3'R)-5,6-dihydro-β,β-carotene-3,5,6,3'-tetrol
• 英文别名: (all-E)-5,6-diepikarpoxanthin；(1S,2S,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
• CAS: 104012-90-0
• 化学式: C₄₀H₅₈O₄
• 分子量: 602.898
• InChiKey: DJOWTWWHMWQATC-SCHCRGGZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.3
• 重原子数：
  44
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  80.9
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (all-E,3S,5S,6S,3'R)-5,6-dihydro-β,β-carotene-3,5,6,3'-tetrol 以 苯 为溶剂， 反应 2.0h， 生成 (13Z)-5,6-diepikarpoxanthin 、 (15Z)-5,6-diepikarpoxanthin 、 (13'Z)-5,6-diepikarpoxanthin
  参考文献：
  名称：

  (E/Z)-(all-E)-5,6-Diepikarpoxanthin 的异构化

  摘要：

  (all-E)-5,6-Diepikarpoxanthin (=(all-E,3S,5S,6S,3'R)-5,6-dihydro-beta,beta-cirotene-3,5,6.3'-tetrol; 1) was submitted to thermal isomerization and I-2-catalyzed photoisomerization. The structures of the main products, i.e. (9Z)- (2) (9'Z)- (3), (13Z)- (4), (13'Z)- (5), and (15Z)-5,6-diepikarpoxanthin (6), were determined by their UV/VIS, CD, H-1-NMR, and mass spectra. In addition, (9Z,13'Z)- or (13Z,9'Z)- (7), (9Z,9'Z)- (8), and (9Z,13Z)- or (9'Z,13'Z)-5,6-diepikarpoxanthin (9) were tentatively identified as minor products of the I-2 catalyzed photoisomerization.

  DOI：

  10.1002/1522-2675(200205)85:5<1327::aid-hlca1327>3.0.co;2-g