β-Cyclodextrin--Komplex | 58469-90-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: β-Cyclodextrin--Komplex
• CAS: 58469-90-2
• 化学式: C₁₄H₁₀F₃NO₂*C₄₂H₇₀O₃₅
• 分子量: 1416.23
• InChiKey: KCYGFCDALSDMNN-ZQOBQRRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -11.08
• 重原子数：
  97.0
• 可旋转键数：
  10.0
• 环数：
  23.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  603.38
• 氢给体数：
  23.0
• 氢受体数：
  37.0

反应信息

• 作为产物：
  描述：

  氟灭酸 、 β-环糊精 在 氘氧化钠 作用下， 以 重水 为溶剂， 生成 β-Cyclodextrin--Komplex
  参考文献：
  名称：

  1H NMR spectroscopic characterization of inclusion complexes of tolfenamic and flufenamic acids with β-cyclodextrin

  摘要：

  The complexation between the anionic forms of tolfenamic acid and flufenamic acid with beta-cyclodextrin was investigated in solution by 1D and 2D proton NMR spectroscopy. The stoichiometry of the complexes was determined by the method of continuous variation using the chemical induced shifts of both the host and guest protons. An analysis of the spectroscopic data revealed that simultaneous inclusion of both rings of tolfenamic and flufenamic acids occur, giving rise each to two isomeric 1:1 complexes. The view of a bimodal binding between these two drugs and beta-cyclodextrin was also supported by ROESY experiments. Using a rough approximation, we have estimated the association constants order of magnitude of the 1:1 complexes. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.11.021