| 67007-83-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 67007-83-4
• 化学式: C₁₁H₁₂N₄O₂S*C₄₂H₇₀O₃₅
• 分子量: 1399.3
• InChiKey: YRKKRDOBFNCQAV-ZQOBQRRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -14.06
• 重原子数：
  95.0
• 可旋转键数：
  10.0
• 环数：
  23.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  652.02
• 氢给体数：
  23.0
• 氢受体数：
  40.0

反应信息

• 作为产物：
  描述：

  磺胺甲基嘧啶 、 β-环糊精 以 水 为溶剂， 反应 73.0h， 生成
  参考文献：
  名称：

  通过实验和理论方法研究了磺酰胺与β-环糊精的络合。

  摘要：

  通过研究结构上的亲和关系，研究了三种结构相关的磺酰胺（磺胺嘧啶（SDZ），磺胺嘧啶（SMR）和磺胺二甲嘧啶（SMT））与β-环糊精（β-CD）之间的络合物形成。在所有情况下，通过相溶解度（SDZ：beta-CD> SMR：beta-CD> SMT：beta-CD）和核磁共振（NMR）（SMT：beta-CD）确定具有不同相对亲和力的1：1化学计量比CD> SMR：beta-CD> SDZ：beta-CD）研究。NMR测定的空间构型与分子模拟获得的空间构型一致，表明SDZ将其苯胺环包括在β-CD中，而SMR和SMT包括取代的嘧啶环。能量分析表明，疏水性是形成复合物的主要驱动力。

  DOI：

  10.1002/jps.22062

文献信息

• Investigation of inclusion complexes of sulfamerazine with α- and β-cyclodextrins: An experimental and theoretical study
  作者：N. Rajendiran、T. Mohandoss、G. Venkatesh

  DOI：10.1016/j.saa.2014.01.057

  日期：2014.4

  Inclusion complexation behavior and binding ability of sulfamerazine (SMRZ) with alpha- and beta-cyclodextrins (alpha-CD and beta-CD) were investigated. The formation of inclusion complexes are studied by UV-visible, fluorescence, time-resolved fluorescence, H-1 NMR, FT-IR, DSC, XRD, SEM, TEM and molecular modeling methods. Both experimental and PM3 results indicated that the SMRZ is partially encapsulated in the CD cavity. The different spectral shifts observed in both the CDs indicate that different types of inclusion complexes are formed. Nanosecond time-resolved fluorescence studies demonstrated that SMRZ exhibit biexponential decay in water and triexponential decay in CD solutions. The resonance of the aromatic protons of SMRZ showed remarkably upfield shift in the complexes suggested that the aniline ring deeply encapsulated in the CD cavity. The amino and amido stretching vibrations at 3483 cm(-1) and 3379 cm-1 respectively are strongly affected in the inclusion complexes. DSC curves for the inclusion complexes exhibited a broad endothermic effect from 106.4 degrees C, 123.8 degrees C and 234.5 6 degrees C for alpha-CD and 118.2 degrees C and 231.4 degrees C for beta-CD. TEM images of both inclusion complexes are forms a nanochain like agglomerated structures with a width ranging from 40 nm to 100 nm. Thermodynamic parameters and binding affinity of the inclusion complex formation were determined and discussed. (C) 2014 Elsevier B.V. All rights reserved.