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Beilstein J. Org. Chem. 2013, 9, 1917–1924, doi:10.3762/bjoc.9.226
Graphical Abstract
Figure 1: Structure of xylazine.
Figure 2: Comparative 1H NMR spectra of pure β-CD and a 1:1 β-CD–xylazine mixture showing β-CD regions.
Figure 3: Scott’s plot of the chemical shift changes of β-CD cavity protons during titration with xylazine in...
Figure 4: Full ROESY spectrum of a β-CD-xylazine 1:1 mixture showing intermolecular crosspeaks.
Figure 5: Two probable modes of the inclusion of xylazine into the β-CD cavity.
Figure 6: Coordinate system used to define the complexation process.
Figure 7: The time evolution of the potential energy calculated from the MD run in vacuum from (a) wide side ...
Figure 8: Snapshots showing the inclusion of xylazine into the β-CD cavity as obtained in the MD trajectory f...
Figure 9: Snapshots showing the inclusion of xylazine into the β-CD cavity as obtained in the MD trajectory f...
Figure 10: Side and front views of the proposed conformation of the β-CD-xylazine complex.