| 1610615-19-4

• 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: 1610615-19-4
• 化学式: C₂₁H₂₈O₅*C₆₃H₉₁N₂₁O₃₅
• 分子量: 2062.99
• InChiKey: XTHQEEOEFFPVJB-SPUIQWIXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -15.13
• 重原子数：
  145.0
• 可旋转键数：
  23.0
• 环数：
  32.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  863.85
• 氢给体数：
  24.0
• 氢受体数：
  61.0

反应信息

• 作为产物：
  描述：

  泼尼松龙 、 heptakis-{6-(4-hydroxymethyl-1H-[1,2,3]triazol-1-yl)-6-deoxy}-β-cyclodextrin 以 水 为溶剂， 反应 24.0h， 生成
  参考文献：
  名称：

  6-Triazolyl-6-deoxy-β-cyclodextrin derivatives: synthesis, cellular toxicity, and phase-solubility study

  摘要：

  Heptakis{6-(4-hydroxymethyl-1H-[1,2,3] triazol-1-yl)-6-deoxy}-beta-cyclodextrin (HTbCD) and heptakis{6(4-sulfonylmethyl-1H-[1,2,3] triazol-1-yl)-6-deoxy}-beta-cyclodextrin (STbCD) were prepared using copper(I)-catalyzed azide-alkyne cycloaddition between 6-azido-6-deoxy-beta-CD and one of two alkynes, propargyl alcohol, and sodium propargyl sulfonate, respectively. The structures of HTbCD and STbCD were characterized by NMR techniques. NMR interpretations and computer modeling suggested that the limited freedom of rotation of the triazole moieties keeps HTbCD and STbCD rigid and compact. Water solubility tests of HTbCD and STbCD showed that the minimum water solubility of HTbCD and STbCD is at least 20 times higher than that of beta-CD. MTT assay showed that HTbCD and STbCD did not influence the cell viability under 1 mM. A phase-solubility study of prednisolone with the CD derivatives showed increased solubility of prednisolone in the presence of increasing concentrations of HTbCD and STbCD. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.carres.2014.03.020