methyl 3α-(1-guaiazuloyloxy)-12α-(1-pyrenoyloxy)-5β-cholan-24-oate

• 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
• 英文名称: methyl 3α-(1-guaiazuloyloxy)-12α-(1-pyrenoyloxy)-5β-cholan-24-oate
• 英文别名: [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(3,8-dimethyl-5-propan-2-ylazulene-1-carbonyl)oxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyrene-1-carboxylate
• 化学式: C₅₈H₆₆O₆
• 分子量: 859.158
• InChiKey: JSQLEVZXAKDEKE-RZPJJDFQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.7
• 重原子数：
  64
• 可旋转键数：
  12
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  78.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  愈创奥 在 4-二甲氨基吡啶 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 生成 methyl 3α-(1-guaiazuloyloxy)-12α-(1-pyrenoyloxy)-5β-cholan-24-oate
  参考文献：
  名称：

  分子识别中的溶剂作用：根据基于提取的方案确定不同溶剂中的结合常数

  摘要：

  与氯仿相比，半刚性分子镊子1、3和4以在四氯甲烷中十倍以上的增量结合苦味酸。

  DOI：

  10.1016/s0040-4039(98)00463-8

文献信息

• Bile Acid-Derived Molecular Tweezers:  Study of Solvent Effects in Binding, and Determination of Thermodynamic Parameters by an Extraction-Based Protocol
  作者：Vijay Kumar Potluri、Uday Maitra

  DOI：10.1021/jo000704r

  日期：2000.11.1

  A family of bile acid-based molecular tweezers (1-3) were synthesized, and their binding affinities with picric acid in different solvents were evaluated using a simple extraction-based protocol. The binding affinities increased in nonpolar solvents. The size of the solvent molecule did not affect the binding constant. Thermodynamic parameters for the binding of picric acid in CCl4 were also determined by this method. Binding constants of these tweezers with trinitrofluorenone in CDCl3 were determined by NMR titration.