Structural elucidation of supramolecular alpha-cyclodextrin dimer/aliphatic monofunctional molecules complexes

被引：7

作者：

Barrientos, L. ^{[1
,2
]}

Lang, E. ^{[3
]}

Zapata-Torres, G. ^{[4
]}

Celis-Barros, C. ^{[4
]}

Orellana, C. ^{[1
,2
]}

Jara, P. ^{[5
]}

Yutronic, N. ^{[5
]}

机构：

[1] Univ Metropolitana Ciencias Educ, Fac Ciencias Basicas, Dept Quim, Santiago, Chile

[2] Ctr Dev Nanosci & Nanotechnol, CEDENNA, Santiago, Chile

[3] Univ Chile, Fac Ciencias, Dept Biol, CEM, Santiago, Chile

[4] Univ Chile, Fac Ciencias Quim & Farmaceut, Dept Quim Inorgan & Analit, Santiago, Chile

[5] Univ Chile, Fac Ciencias, Dept Quim, Santiago, Chile

来源：

JOURNAL OF MOLECULAR MODELING | 2013年 / 19卷 / 05期

关键词：

Host-guest interaction; Structural elucidation; Supramolecular complexes; INCLUSION-COMPOUNDS; CONSTANTS;

D O I：

10.1007/s00894-012-1675-x

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The structural elucidation of 2 alpha-cyclodextrin/1-octanethiol, 2 alpha-cyclodextrin/1-octylamine and 2 alpha-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 alpha-cyclodextrin (alpha-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.

引用

页码：2119 / 2126

页数：8

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