| 267667-73-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 267667-73-2
• 化学式: C₁₄H₁₂ClNO₂*C₄₂H₇₀O₃₅
• 分子量: 1396.7
• InChiKey: AVVJNSUTZUXJQB-ZQOBQRRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -11.14
• 重原子数：
  95.0
• 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：

  托灭酸 、 β-环糊精 以 水 为溶剂， 生成
  参考文献：
  名称：

  Supramolecular Interactions Between Tolfenamic Acid and Various Cyclodextrins: Effects of Complexation on Physicochemical and Spectroscopic Data

  摘要：

  DOI：

  10.1211/146080899128734497

文献信息

• 1H NMR spectroscopic characterization of inclusion complexes of tolfenamic and flufenamic acids with β-cyclodextrin
  作者：C.G. Floare、A. Pirnau、M. Bogdan

  DOI：10.1016/j.molstruc.2012.11.021

  日期：2013.7

  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.