| 37777-96-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• CAS: 37777-96-1
• 化学式: C₂₄H₄₀O₄*C₄₂H₇₀O₃₅
• 分子量: 1527.58
• InChiKey: SDLLPFKZTRCAGW-ZBBLZKGRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -10.75
• 重原子数：
  105.0
• 可旋转键数：
  11.0
• 环数：
  25.0
• sp3杂化的碳原子比例：
  0.98
• 拓扑面积：
  631.81
• 氢给体数：
  24.0
• 氢受体数：
  38.0

反应信息

• 作为产物：
  描述：

  去氧胆酸 、 β-cyclodextrin phenolphthalein complex (1:1) 生成 、 酚酞
  参考文献：
  名称：

  Physical–chemical parameters and validation of a colorimetric method for deoxycholic and ursodeoxycholic acids: kit reagent and optical sensor

  摘要：

  The simple and low cost beta-cyclodextrin (beta-CD)-phenolphthalein (PHP) inclusion complex was used for both the study of physical-chemical parameters and validation of analytical procedures for deoxycholic acid (DCA) and ursodeoxycholic acid (UDCA) determinations in different formulations. The usefulness of this inclusion complex is proposed either in the form of kit reagent and as an original optical sensor for DCA and UDCA. The results showed that temperature had a negative effect on the equilibrium constant resulting in high negative values of enthalpy and positive values of entropy. The half-life values for DCA and UDCA measurements were 68.71 and 294.71 days, respectively. The method was validated showing limits of detection and quantification of 4.92 x 10(-5) mol L-1 and 1.64 x 10(-4) mol L-1 for DCA, 1.14 x 10(-5) mol L-1 and 3.79 x 10(-5) mol L-1 for UDCA, respectively. The developed optical sensor also showed response linearity, ease of implementation and potential application in fast screening tasks even out of the laboratory. (C) 2010 Elsevier Ireland Ltd. All rights reserved.

  DOI：

  10.1016/j.chemphyslip.2010.11.004