(11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H,11H-3a,5a-diaza-benzo[cd]fluoranthen-10-one | 134287-12-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: (11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H,11H-3a,5a-diaza-benzo[cd]fluoranthen-10-one
• 英文别名: (11S,19S)-11-ethyl-1,15-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-9-one
• CAS: 134287-12-0
• 化学式: C₁₉H₂₂N₂O
• 分子量: 294.396
• InChiKey: PKOFNSSACVHKOE-MOPGFXCFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  25.2
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  (1S,16R,19S)-16-ethyl-8,12-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene 在 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 四氢呋喃 、 水 、 甲苯 为溶剂， 生成 (11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H,11H-3a,5a-diaza-benzo[cd]fluoranthen-10-one
  参考文献：
  名称：

  Flow thermolysis rearrangements in the indole alkaloid series: 1,2-dehydroaspidospermidine

  摘要：

  Flow thermolysis of 1,2-dehydroaspidospermidine (1) at various temperatures allowed isolation of all four predictable rearrangement products, namely indolenines 2 and 3 and indoles 4 and 5. The structures of the rearranged products were confirmed by chemical and spectroscopic means, particularly HMBC and HMQC NMR techniques.

  DOI：

  10.1021/jo00015a013

文献信息

• Flow thermolysis rearrangements in the indole alkaloid series: 1,2-dehydroaspidospermidine
  作者：Georgette Hugel、Daniel Royer、Francoise Sigaut、Jean Levy

  DOI：10.1021/jo00015a013

  日期：1991.7

  Flow thermolysis of 1,2-dehydroaspidospermidine (1) at various temperatures allowed isolation of all four predictable rearrangement products, namely indolenines 2 and 3 and indoles 4 and 5. The structures of the rearranged products were confirmed by chemical and spectroscopic means, particularly HMBC and HMQC NMR techniques.