cis-7-hydroxycalamenene | 155662-80-9

• 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: cis-7-hydroxycalamenene
• 英文别名: cis-7-hydroxycalamenen-2-one；rel-(1R,4S)-3,4-Dihydro-7-hydroxy-1,6-dimethyl-4-(1-methylethyl)-2(1H)-naphthalenone；(1R,4S)-7-hydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one
• CAS: 155662-80-9
• 化学式: C₁₅H₂₀O₂
• 分子量: 232.323
• InChiKey: QPXQUILITXIQFA-MNOVXSKESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  7-Methoxy-α-calacorene 在 palladium on activated charcoal 氢气 、 三溴化硼 作用下， 以 乙酸乙酯 为溶剂， 生成 cis-7-hydroxycalamenene
  参考文献：
  名称：

  Cadinane-type sesquiterpenes induced in Gossypium cotyledons by bacterial inoculation

  摘要：

  Two new sesquiterpenes, the cis- and trans-diastereomers of 7-hydroxycalamenen-2-one, as well as trans-7-hydroxycalamenene, have been identified in extracts from cotyledons of bacterial blight-resistant Gossypium hirsutum harvested during the period of sesquiterpenoid phytoalexin biosynthesis following inoculation with the bacterial pathogen Xanthomonas campestris pv. malvacearum. The cis- and trans-diastereomers were distinguished by NOE correlations predicted from molecular modelling calculations.

  DOI：

  10.1016/0031-9422(94)00958-v