Avarol-3'-thiobenzoate | 1092480-07-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: Avarol-3'-thiobenzoate
• 英文别名: 3-[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylbenzoic acid
• CAS: 1092480-07-3
• 化学式: C₂₈H₃₄O₄S
• 分子量: 466.642
• InChiKey: ZHNWIBRFILHVBA-JWNPUDRZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.6
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  103
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-巯基苯甲酸 、 阿瓦醌 以 乙醇 为溶剂， 反应 2.0h， 以52%的产率得到Avarol-3'-thiobenzoate
  参考文献：
  名称：

  Synthesis and Biological Activities of Thio-avarol Derivatives

  摘要：

  Eleven new thio-avarol derivatives (3-13) were synthesized. Their antimicrobial, brine shrimp lethality, and free-radical scavenging activities and acetylcholinesterase inhibition, together with 12 already reported semisynthetic thioavarol derivatives (14-25), were evaluated. Structure-activity relationships among these thio derivatives were determined.

  DOI：

  10.1021/np800318m

文献信息

• Synthesis and Biological Activities of Thio-avarol Derivatives
  作者：Boris Pejin、Carmine Iodice、Giuseppina Tommonaro、Salvatore De Rosa

  DOI：10.1021/np800318m

  日期：2008.12.1

  Eleven new thio-avarol derivatives (3-13) were synthesized. Their antimicrobial, brine shrimp lethality, and free-radical scavenging activities and acetylcholinesterase inhibition, together with 12 already reported semisynthetic thioavarol derivatives (14-25), were evaluated. Structure-activity relationships among these thio derivatives were determined.