5-methoxydeoxyvasicinone | 70934-01-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 5-methoxydeoxyvasicinone
• 英文别名: 7-Methoxydeoxyvasicinone；8-methoxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
• CAS: 70934-01-9
• 化学式: C₁₂H₁₂N₂O₂
• 分子量: 216.239
• InChiKey: GVVYSUNKTNLDTP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  41.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-methoxydeoxyvasicinone 在 sodium tetrahydroborate 、 三氟化硼乙醚 作用下， 以 四氢呋喃 为溶剂， 反应 5.0h， 生成 3-Methoxy-2-pyrrolidin-1-ylmethyl-phenylamine
  参考文献：
  名称：

  Synthetic analogs ofPeganum alkaloids VIII. A quantum-mechanical investigation of the reduction of deoxypeganine and its derivatives

  摘要：

  The alkaloid deoxypeganine and some of its derivatives have been subjected to reduction with sodium tetrahydroborate and with the complex NaBH4. BF3. Et2O. It has been shown that the structures of the reduction products depend on the presence and positions of substituents in the benzene ring. The quantum-chemical calculations performed have confirmed the probable formation of reduced structures of the type of o-aminobenzylpyrrolidine and the type of a macrocyclic diamine.

  DOI：

  10.1007/bf02234934
• 作为产物：
  描述：

  2-吡咯烷酮 、 2-氨基-6-甲氧基苯甲酸 生成 5-methoxydeoxyvasicinone
  参考文献：
  名称：

  Synthetic analogs of Peganum alkaloids. II. Synthesis of 5-methoxy- and 5-hydroxy-substituted deoxyvasicinones and deoxypeganines

  摘要：

  DOI：

  10.1007/bf00579796

文献信息

• Synthetic analogs ofPeganum alkaloids VIII. A quantum-mechanical investigation of the reduction of deoxypeganine and its derivatives
  作者：V. P. Bruskov、M. V. Telezhenetskaya、A. L. D'yakonov

  DOI：10.1007/bf02234934

  日期：1999.3

  The alkaloid deoxypeganine and some of its derivatives have been subjected to reduction with sodium tetrahydroborate and with the complex NaBH4. BF3. Et2O. It has been shown that the structures of the reduction products depend on the presence and positions of substituents in the benzene ring. The quantum-chemical calculations performed have confirmed the probable formation of reduced structures of the type of o-aminobenzylpyrrolidine and the type of a macrocyclic diamine.
• Synthetic analogs of Peganum alkaloids. II. Synthesis of 5-methoxy- and 5-hydroxy-substituted deoxyvasicinones and deoxypeganines
  作者：A. Karimov、V. N. Plugar'、M. V. Telezhenetskaya、S. Yu. Yunusov

  DOI：10.1007/bf00579796

  日期：——