| 1338084-91-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1338084-91-5
• 化学式: C₁₉H₂₈N₂O₄*C₄₂H₇₀O₃₅
• 分子量: 1483.44
• InChiKey: RUEGPCSONAMVPF-ZQOBQRRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -13.11
• 重原子数：
  102.0
• 可旋转键数：
  16.0
• 环数：
  23.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  621.92
• 氢给体数：
  22.0
• 氢受体数：
  40.0

反应信息

• 作为产物：
  描述：

  盐酸罗沙替丁醋酸酯 、 β-环糊精 以 水 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Investigation of the binding of roxatidine acetate hydrochloride with cyclomaltoheptaose (β-cyclodextrin) using IR and NMR spectroscopy

  摘要：

  NMR chemical shift changes of the cyclomaltoheptaose (beta-cyclodextrin, beta-CD) cavity protons as well as roxatidine acetate hydrochloride aromatic ring protons revealed the formation of a RAH-beta-CD inclusion complex. Detailed FTIR and NMR spectroscopic (H-1 NMR, COSY, NOESY, ROESY) studies have been done. The stoichiometry of the complex was determined to be 1: 1, and the overall binding constant was also determined by Scott's method. The NOESY spectrum confirmed the selective penetration of the aromatic ring of RAH into the beta-CD cavity in comparison to that of the piperidine ring. The mode of penetration of the guest into the CD cavity and structure of the complex has been established. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.carres.2011.07.003