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NMR spectral analysis and molecular dynamics study of 3-quinuclidinol and 3-quinuclidinyl benzilate

✍ Scribed by Sami Heikkinen; Markku Mesilaakso; Erkki Rahkamaa

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
252 KB
Volume
36
Category
Article
ISSN
0749-1581

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✦ Synopsis

Proton chemical shifts and coupling constants of 3-quinuclidinol and 3-quinuclidinyl benzilate were determined by computer analysis. The relatively broad lines of the quinuclidine protons have their origin in numerous non-resolved transitions arising from the extensively coupled spin system of 12 nuclei. The signs of the longrange coupling constants were determined by COSY-45 and E.COSY. Vicinal coupling constants were converted into protonÈproton torsion angles by applying the AltonaÈHaasnoot equation. Some geometrical ambiguities were revealed, which were studied by molecular dynamics calculations and simulated annealing. The torsion angles and the results from molecular dynamics calculations indicated signiÐcant Ñexibility of the quinuclidine part. For the sake of completeness the carbon chemical shifts of both compounds are presented.

John Wiley & Sons, Ltd.

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