| 1602494-32-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 1602494-32-5
• 化学式: C₁₉H₁₉N₇O₆*C₃₆H₆₀O₃₀
• 分子量: 1414.26
• InChiKey: POEXCZDFLAHYHR-VDVCOGHYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -13.1
• 重原子数：
  98.0
• 可旋转键数：
  15.0
• 环数：
  25.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  688.18
• 氢给体数：
  24.0
• 氢受体数：
  39.0

反应信息

• 作为产物：
  描述：

  sodium folate 、 α-环糊精 以 水 为溶剂， 生成
  参考文献：
  名称：

  Characterization of folic acid/native cyclodextrins host–guest complexes in solution

  摘要：

  The complexation of folic acid (FA) with native cyclodextrins was studied and this process was used for the comparison of H-1 NMR, ITC and ESIMS for the evaluation of association constants. The stability increases in the series: alpha-cyclodextrin/FA < gamma-cyclodextrin/FA < beta-cyclodextrin/FA. H-1 NMR and ITC gave comparable results in regard to association constant values, while results obtained for MS were considerably higher due to different interactions (electrostatic instead of hydrophobic) responsible for the stabilization of the complexes. The dimerization of FA in water was also studied, as well as its impact on the process of complexation with native cyclodextrins. (C) 2016 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2015.12.082