| 149789-39-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 149789-39-9
• 化学式: C₈H₁₄*C₄₂H₇₀O₃₅
• 分子量: 1245.2
• InChiKey: GLQNZROJFFBPHH-IWCXOECHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -12.33
• 重原子数：
  85.0
• 可旋转键数：
  7.0
• 环数：
  22.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  554.05
• 氢给体数：
  21.0
• 氢受体数：
  35.0

反应信息

• 作为产物：
  描述：

  顺-环辛烯 、 β-环糊精 以 water-d2 、 氘代甲醇 为溶剂， 生成
  参考文献：
  名称：

  1H NMR titration and quantum calculation for the inclusion complexes of cis-cyclooctene, cis, cis-1, 3-cyclooctadiene and cis, cis-1, 5-cyclooctadiene with β-cyclodextrin

  摘要：

  The inclusion behavior of cis-cyclooctene, cis, cis-1, 3-cyclooctadiene and cis, cis-1, 5-cyclooctadiene with beta-cyclodextrin (beta-CD) was studied by using H-1 NMR method in D-2/CD3OD solution and PM3 quantum-chemical simulation in vacuum. The experimental results indicate that each guest molecule penetrates deeply into beta-CD cavity and forms equimolecular inclusion complex with the host. The association constants of the complexes were determined by non-linear least-square method on the bases of the conversion-dependent chemical shift of two protons of the host molecule. The inclusion process and the most probable structure of the inclusion complexes were simulated using PM3 energy scanning and optimization. The trend of stability of the three inclusion complexes deduced from their calculated stabilization energies agrees well with the order of their association constants obtained from NMR experiments. (C) 2009 Elsevier B.V. All rights reserved

  DOI：

  10.1016/j.saa.2009.03.012