E-2-(4'-nitrobenzylidene)-1-benzosuberone | 101001-16-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: E-2-(4'-nitrobenzylidene)-1-benzosuberone
• 英文别名: 6-((E)-4-nitro-benzylidene)-6,7,8,9-tetrahydro-benzocyclohepten-5-one；6-((E)-4-Nitro-benzyliden)-6,7,8,9-tetrahydro-benzocyclohepten-5-on；(6E)-6-[(4-nitrophenyl)methylene]-8,9-dihydro-7H-benzo[7]annulen-5-one；(6E)-6-[(4-nitrophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
• CAS: 101001-16-5
• 化学式: C₁₈H₁₅NO₃
• 分子量: 293.322
• InChiKey: CVMBKCXVNKLREA-NTCAYCPXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  62.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  对硝基苯甲醛 、 1-苯并环庚酮 以93%的产率得到E-2-(4'-nitrobenzylidene)-1-benzosuberone
  参考文献：
  名称：

  E -2-Benzylidenebenzocycloalkanones. Stereostructure and NMR spectroscopic investigation

  摘要：

  Series of E-2-benzylideneindanones (a), -tetralones (b) and -benzosuberones (c) with OCH(3) (2-4), NO(2) (5-7) and F (8-10) substitutions (ortho, meta and par-a) on their benzylidene moiety were synthesized by aldol condensation of the appropriate aldehydes and benzocyclanones. The stereostructure (configuration and conformation) and the electronic properties (conjugation of the enone moiety with the aromatic rings) of the compounds were studied by IR, (1)H and (13)C NMR spectroscopy including also 2D-HSC, DNOE and DEPT measurements. Ab initio calculations were carried out to corroborate the experimental findings. (C) 1999 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(98)00805-9

文献信息

• E -2-Benzylidenebenzocycloalkanones. Stereostructure and NMR spectroscopic investigation
  作者：P. Perjési、T. Nusser、Gy. Tarczay、P. Sohár

  DOI：10.1016/s0022-2860(98)00805-9

  日期：1999.4

  Series of E-2-benzylideneindanones (a), -tetralones (b) and -benzosuberones (c) with OCH(3) (2-4), NO(2) (5-7) and F (8-10) substitutions (ortho, meta and par-a) on their benzylidene moiety were synthesized by aldol condensation of the appropriate aldehydes and benzocyclanones. The stereostructure (configuration and conformation) and the electronic properties (conjugation of the enone moiety with the aromatic rings) of the compounds were studied by IR, (1)H and (13)C NMR spectroscopy including also 2D-HSC, DNOE and DEPT measurements. Ab initio calculations were carried out to corroborate the experimental findings. (C) 1999 Elsevier Science B.V. All rights reserved.