(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazole | 57770-87-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: (7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazole
• 英文别名: 7-(4-methoxy-benzylidene)-3-(4-methoxy-phenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole；(7e)-3-(4-Methoxyphenyl)-7-[(4-methoxyphenyl)-methylidene]-3,3a,4,5,6,7-hexahydro-2h-indazole；(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
• CAS: 57770-87-3
• 化学式: C₂₂H₂₄N₂O₂
• 分子量: 348.445
• InChiKey: HTZQXAXBAZEFHK-SAPNQHFASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  42.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazole 在 水 、 potassium hydroxide 、 potassium hexacyanoferrate(III) 作用下， 以 苯 为溶剂， 反应 16.0h， 以43%的产率得到(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-2H-indazole
  参考文献：
  名称：

  Synthesis of 3,7-disubstituted hexahydro- and tetrahydro-2H-indazoles from cross-conjugated dienones

  摘要：

  The oxidation of 3,7-disubstituted hexahydroindazoles with potassium hexacyanoferrate(III) afforded previously unknown tetrahydro-2H-indazole derivatives. A novel ring contraction reaction leading to 2,3-diazaspiro[4.4]non-3-en-1-one derivatives was discovered. The product structure was proved by NMR spectroscopy, mass spectrometry, and X-ray analysis.

  DOI：

  10.1134/s1070428016030167
• 作为产物：
  描述：

  (2E,6E)-2,6-bis(4-methoxybenzylidene)cyclohexanone 在 一水合肼 作用下， 以 乙醇 为溶剂， 以0.9 g的产率得到(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazole
  参考文献：
  名称：

  Synthesis of 3,7-disubstituted hexahydro- and tetrahydro-2H-indazoles from cross-conjugated dienones

  摘要：

  The oxidation of 3,7-disubstituted hexahydroindazoles with potassium hexacyanoferrate(III) afforded previously unknown tetrahydro-2H-indazole derivatives. A novel ring contraction reaction leading to 2,3-diazaspiro[4.4]non-3-en-1-one derivatives was discovered. The product structure was proved by NMR spectroscopy, mass spectrometry, and X-ray analysis.

  DOI：

  10.1134/s1070428016030167

文献信息

• KHALAF, ALI, ALI;EL-SHAFEI, AHMED, KAMAL;EL-SAYED, AHMED, MAHMOUD, J. HETEROCYCL. CHEM., 1982, 19, N 3, 609-612
  作者：KHALAF, ALI, ALI、EL-SHAFEI, AHMED, KAMAL、EL-SAYED, AHMED, MAHMOUD

  DOI：——

  日期：——
• OSZBACH G.; SZABO D., ACTA CHIM. ACAD. SCI. HUNG. <ACAS-A2>, 1975, 86, NO 4, 449-458
  作者：OSZBACH G.、 SZABO D.

  DOI：——

  日期：——
• Synthesis of 3,7-disubstituted hexahydro- and tetrahydro-2H-indazoles from cross-conjugated dienones
  作者：V. N. Nuriev、I. A. Vatsadze、N. V. Sviridenkova、S. Z. Vatsadze

  DOI：10.1134/s1070428016030167

  日期：2016.3

  The oxidation of 3,7-disubstituted hexahydroindazoles with potassium hexacyanoferrate(III) afforded previously unknown tetrahydro-2H-indazole derivatives. A novel ring contraction reaction leading to 2,3-diazaspiro[4.4]non-3-en-1-one derivatives was discovered. The product structure was proved by NMR spectroscopy, mass spectrometry, and X-ray analysis.