[(3aR,5aS,7R,9aR,9bS)-7-benzoyloxy-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e]benzofuran-6-yl]methyl benzoate; ethane | 950895-48-4

• 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: [(3aR,5aS,7R,9aR,9bS)-7-benzoyloxy-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e]benzofuran-6-yl]methyl benzoate; ethane
• 英文别名: [(3aR,5aS,6R,7R,9aR,9bS)-7-benzoyloxy-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl benzoate
• CAS: 950895-48-4
• 化学式: C₃₄H₃₈O₇
• 分子量: 558.672
• InChiKey: GDQIKLADEZMVBG-UKMZFPBSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  41
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  88.1
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  穿心莲内酯 在 盐酸 作用下， 以 水 、 甲苯 为溶剂， 反应 32.0h， 生成 [(3aR,5aS,7R,9aR,9bS)-7-benzoyloxy-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e]benzofuran-6-yl]methyl benzoate; ethane
  参考文献：
  名称：

  穿心莲内酯衍生物的合成及其初步的抗HIV活性。

  摘要：

  最近的研究表明穿心莲内酯是一种潜在的抗艾滋病毒治疗剂。在本文中，描述了一系列穿心莲内酯衍生物的合成，并在体外评估了它们的抗HIV活性。与TI相比，当TI高于10时，化合物5c，5d和5i表现出对细胞致病作用的中等抑制活性。在衍生物中，化合物5i是TI> 51的最佳化合物。

  DOI：

  10.2174/1573406411006040252

文献信息

• Synthesis of andrographolide derivatives and their TNF-α and IL-6 expression inhibitory activities
  作者：Jing Li、Wenlong Huang、Huibin Zhang、Xinyang Wang、Huiping Zhou

  DOI：10.1016/j.bmcl.2007.10.009

  日期：2007.12

  The synthesis of a series of andrographolide derivatives was described and their inhibitory effects on TNF-alpha and IL-6 secretion in mouse macrophages were also evaluated. Most of the tested compounds showed inhibitory effects, and the compounds with the structure of 12-hydroxy-14-dehydroandrographolide showed better inhibitory activity than the compounds with the structure of isoandrographolide. (c) 2007 Elsevier Ltd. All rights reserved.
• Synthesis and Preliminary Anti-HIV Activities of Andrographolide Derivatives
  作者：Bin Wang、Liang Ge、Wenlong Huang、Huibin Zhang、Hai Qian、Jing Li、Yongtang Zheng

  DOI：10.2174/1573406411006040252

  日期：2010.7.1

  indicated that andrographolide was a potential anti-HIV therapeutic agent. In the paper, the synthesis of a series of andrographolide derivatives was described and their anti-HIV activities were evaluated in vitro. As compared with TI, compounds 5c, 5d and 5i showed moderate inhibitory activities on the cytopathic effect with TI above 10. Among the derivatives, compound 5i was the best one with TI > 51

  最近的研究表明穿心莲内酯是一种潜在的抗艾滋病毒治疗剂。在本文中，描述了一系列穿心莲内酯衍生物的合成，并在体外评估了它们的抗HIV活性。与TI相比，当TI高于10时，化合物5c，5d和5i表现出对细胞致病作用的中等抑制活性。在衍生物中，化合物5i是TI> 51的最佳化合物。