pentacyclo[5.4.0.0(2,6).0(3,10).0(5,9)]undecane-8,11-dione bis(diphenylhydrazone) | 1315512-01-6

• 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: pentacyclo[5.4.0.0(2,6).0(3,10).0(5,9)]undecane-8,11-dione bis(diphenylhydrazone)
• CAS: 1315512-01-6
• 化学式: C₃₅H₃₀N₄
• 分子量: 506.65
• InChiKey: JEYBJCHUUDWTOG-QYQVJVQQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.76
• 重原子数：
  39.0
• 可旋转键数：
  6.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  31.2
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  五环[5.4.0.02,6.03,10.05,9]十一烷-8,11-二酮 、 N,N-二苯基肼 反应 5.0h， 以6%的产率得到pentacyclo[5.4.0.0(2,6).0(3,10).0(5,9)]undecane-8,11-dione bis(diphenylhydrazone)
  参考文献：
  名称：

  Structural studies of PCU-hydrazones: NMR spectroscopy, X-ray diffractions, and DFT calculations

  摘要：

  In this article we present a detailed structural investigation for the configurational isomers of PCU-hydrazones. The structural characterization of these hydrazones was performed using NMR spectroscopy, Xray diffraction analysis and theoretical calculations. The single crystal X-ray structures of PCU-hydrazones 6B and 6C have been solved and used to conclusively confirm the characterization obtained via NMR spectra of a particular isomer. Nuclear magnetic shielding values calculated for 6A-C using DFT calculations were correlated with the experimentally determined chemical shifts. The computed results were found to be in good agreement with the observed C-13 NMR values. The computed NMR results helped to ascertain the isomers of PCU-hydrazones 4A-C. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.04.030