(4aS,4bR,6aR,6bS,8aR,12aS,14aR,14bR,16aS)-2,2,4a,6a,6b,8a,11,11,14b-nonamethyl-4b,5,6,6a,6b,7,8,8a,10,11,12,12a,14,14a,14b,15,16,16a-octadecahydro-4H-piceno[3,4-d][1,3]dioxin-9(4aH)-one | 104235-76-9

• 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: (4aS,4bR,6aR,6bS,8aR,12aS,14aR,14bR,16aS)-2,2,4a,6a,6b,8a,11,11,14b-nonamethyl-4b,5,6,6a,6b,7,8,8a,10,11,12,12a,14,14a,14b,15,16,16a-octadecahydro-4H-piceno[3,4-d][1,3]dioxin-9(4aH)-one
• CAS: 104235-76-9
• 化学式: C₃₃H₅₂O₃
• 分子量: 496.774
• InChiKey: QBJJEQLZXMBVPU-ZVJSTZPLSA-N

物化性质

• 沸点：
  547.7±50.0 °C(Predicted)
• 密度：
  1.07±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.12
• 重原子数：
  36.0
• 可旋转键数：
  0.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  35.53
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (4aS,4bR,6aR,6bS,8aR,12aS,14aR,14bR,16aS)-2,2,4a,6a,6b,8a,11,11,14b-nonamethyl-4b,5,6,6a,6b,7,8,8a,10,11,12,12a,14,14a,14b,15,16,16a-octadecahydro-4H-piceno[3,4-d][1,3]dioxin-9(4aH)-one 在 palladium on activated charcoal 吡啶 、 4-二甲氨基吡啶 、 氢气 、 sodium 、 三乙基硼氢化锂 作用下， 以 甲醇 、 二氯甲烷 、 二甲基亚砜 、 甲苯 、 叔丁醇 为溶剂， 反应 23.0h， 生成 齐墩果-12-烯-3,24-二醇
  参考文献：
  名称：

  Preventive effects of soyasapogenol B derivatives on liver injury in a concanavalin A-induced hepatitis model

  摘要：

  To shed light on the structure-activity relationship, various so soyasapogenol B derivatives were synthesized and evaluated for preventive effects on liver injury in the concanavalin A (Con A)-induced hepatitis model in mice, Con A injection into mice induces some pathophysiology of human liver disease such as autoimmune or viral hepatitis, Two hydroxyl groups on the A ring of soyasapogenol B are required for amelioration of liver damage, Modification of the C-22 hydroxyl moiety with an acyloxy or alkyloxy group, or removal of the hydroxyl group. resulted in I greatly enhanced percentage of alleviation. Among the series of soyasapogenol B derivatives examined, six compounds exhibited preventive effects on liver damage. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.04.074
• 作为产物：
  描述：

  大豆甾醇 B 在 重铬酸吡啶 、 三氟乙酸吡啶 、 对甲苯磺酸 作用下， 以 丙酮 为溶剂， 反应 4.0h， 生成 (4aS,4bR,6aR,6bS,8aR,12aS,14aR,14bR,16aS)-2,2,4a,6a,6b,8a,11,11,14b-nonamethyl-4b,5,6,6a,6b,7,8,8a,10,11,12,12a,14,14a,14b,15,16,16a-octadecahydro-4H-piceno[3,4-d][1,3]dioxin-9(4aH)-one
  参考文献：
  名称：

  Host recognition in parasitic angiosperms: use of correlation spectroscopy to identify long-range coupling in an haustorial inducer

  摘要：

  DOI：

  10.1021/ja00344a052