5αH,6βH,7αH,11βH,8α-hydroxy-14-isovaleroxy-1(10),3-dien-2-oxo-guaian-12,6-olide | 1209005-94-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 5αH,6βH,7αH,11βH,8α-hydroxy-14-isovaleroxy-1(10),3-dien-2-oxo-guaian-12,6-olide
• 英文别名: 14-isovaleroxyscorzoaustricin；[(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,9-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]methyl 3-methylbutanoate
• CAS: 1209005-94-6
• 化学式: C₂₀H₂₆O₆
• 分子量: 362.423
• InChiKey: FGRWXWJJWSDNFR-AQCOBUHBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  89.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  14-isovaleroxyscorzoaustricin sulfate 在 吡啶 作用下， 以 1,4-二氧六环 为溶剂， 反应 3.0h， 以3 mg的产率得到5αH,6βH,7αH,11βH,8α-hydroxy-14-isovaleroxy-1(10),3-dien-2-oxo-guaian-12,6-olide
  参考文献：
  名称：

  Sesquiterpene Lactones from Scorzonera austriaca

  摘要：

  Six new sesquiterpene lactones, scorzoaustriacoside (1), scorzoaustriacin (2), scorzoaustriacin 3-O-beta-D-glucoside (3), 4-epi-dihydroestafiatol (4), 14-isovaleroxyscorzoaustricin (5). and 14-isovaleroxyscorzoaustricin sulfate (6), along with five known guaianolides, were isolated front all acetone extract of the roots of Scorzonera austriaca. The structures of the new compounds Were elucidated mainly by interpretation of their 1D and 2D NMR and FIRMS data. Several isolates obtained in this investigation were evaluated against a Small panel of cancer cell lines.

  DOI：

  10.1021/np900378c