| 1423043-93-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1423043-93-9
• 化学式: C₆H₄N₂O₅*C₄₂H₇₀O₃₅
• 分子量: 1319.1
• InChiKey: FGAXNVGKOBKYMS-ZQOBQRRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -14.02
• 重原子数：
  90.0
• 可旋转键数：
  9.0
• 环数：
  22.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  660.56
• 氢给体数：
  22.0
• 氢受体数：
  40.0

反应信息

• 作为产物：
  描述：

  2,6-二硝基苯酚 、 β-环糊精 以 乙醇 、 水 为溶剂， 反应 48.0h， 生成
  参考文献：
  名称：

  Spectroscopic and electrochemical studies on the interaction of an inclusion complex of β-cyclodextrin with 2,6-dinitrophenol in aqueous and solid phases

  摘要：

  The inclusion complex of 2,6-dinitrophenol (2,6-DNP) with beta-cyclodextrin (beta-CD) in solution phase was studied by UV-visible spectrophotometer and electrochemical (cyclic voltammetry) methods. The proto-tropic behaviors of 2,6-DNP were studied. The binding constant of 'beta-CD:2,6-DNP' inclusion complex was calculated using Benesi-Hildebrand plot at 303 K. Thermodynamic parameter (Delta G) involved in the complex formation also calculated. It indicates that the reaction is spontaneous and exergonic process. Formation of solid inclusion complex between beta-CD and 2,6-DNP was characterized by H-1 NMR, FT-IR, XRD techniques and SEM morphological studies. The beta-CD:2,6-DNP inclusion complex obtained by molecular docking studies is in good correlation with the results obtained through experimental methods. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.10.018