Departamento de Química, Facultad de Ciencias Básicas, Universidad Metropolitana de Ciencias de la Educación, Santiago, Chile.
J Mol Model. 2013 May;19(5):2119-26. doi: 10.1007/s00894-012-1675-x. Epub 2012 Nov 30.
The structural elucidation of 2α-cyclodextrin/1-octanethiol, 2α-cyclodextrin/1-octylamine and 2α-cyclodextrin/1-nonanoic acid inclusion complexes by nuclear magnetic resonance (NMR) spectroscopy and molecular modeling has been achieved. The detailed spatial configurations are proposed for the three inclusion complexes based on 2D NMR method. ROESY experiments confirm the inclusion of guest molecules inside the α-cyclodextrin (α-CD) cavity. On the other hand, the host-guest ratio observed was 2:1 for three complexes. The detailed spatial configuration proposed based on 2D NMR methods were further interpreted using molecular modeling studies. The theoretical calculations are in good agreement with the experimental data.
通过核磁共振（NMR）光谱和分子建模，已经实现了 2α-环糊精/1-辛硫醇、2α-环糊精/1-辛胺和 2α-环糊精/1-壬酸包合物的结构阐明。基于 2D NMR 方法，提出了这三种包合物的详细空间构型。ROESY 实验证实了客体分子在α-环糊精（α-CD）空腔内的包合。另一方面，观察到三个配合物的主客体比为 2:1。基于 2D NMR 方法提出的详细空间构型进一步通过分子建模研究进行了解释。理论计算与实验数据吻合良好。
