Beilstein J. Org. Chem.2013,9, 1917–1924, doi:10.3762/bjoc.9.226
Syed Mashhood Ali Kehkeshan Fatma Snehal Dhokale Department of Chemistry, Aligarh Muslim University, Aligarh-202002, India National Chemical Laboratory, Pune-411008, India 10.3762/bjoc.9.226 Abstract The complexation of xylazine with β-cyclodextrin was studied in aqueous medium. 1H NMR titrations
confirmed the formation of a 1:1 inclusion complex. A ROESY spectrum was recorded with long mixing time which contained TOCSY artifacts. It only confirmed the presence of xylazine aromatic ring in the β-cyclodextrin cavity. No information regarding the mode of penetration, from the wide or narrow side
and molecular dynamics analysis. On the other hand, a ROESY spectrum with no spin diffusion can only compliment an averaged ensemble conformation obtained by molecular dynamics which is generally considered ambiguous.
Keywords: β-cyclodextrin; inclusion complex; ROESY; simulation studies; xylazine