MODELING CARBOHYDRATE CONFORMATIONS FROM NMR DATA - MAXIMUM-ENTROPY ROTAMERIC DISTRIBUTION ABOUT THE C5-C6 BOND IN GENTIOBIOSE

Authors
POPPE L
Citation
L. Poppe, MODELING CARBOHYDRATE CONFORMATIONS FROM NMR DATA - MAXIMUM-ENTROPY ROTAMERIC DISTRIBUTION ABOUT THE C5-C6 BOND IN GENTIOBIOSE, Journal of the American Chemical Society, 115(18), 1993, pp. 8421-8426
Citations number
69
Categorie Soggetti
Chemistry
Journal title
Journal of the American Chemical Society → ACNP
ISSN journal
00027863
Volume
115
Issue
18
Year of publication
1993
Pages
8421 - 8426
Database
ISI
SICI code
0002-7863(1993)115:18<8421:MCCFND>2.0.ZU;2-P
Abstract
The conformation about the C5-C6 bond in beta-gentiobiose, (beta-D-Glc p-(1-->6)-beta-D-Glcp), has been analyzed in terms of the maximum entr opy probability density distribution of the dihedral angle OMEGA. This analysis used the information carried by proton-proton and carbon-pro ton vicinal coupling constants and proton-proton cross-relaxation rate s. Two major conformations characterized by OMEGA = -68.9- +/- 6.3-deg rees and OMEGA = 79.0-degrees +/- 3.4-degrees were found with populati ons of 0.34 +/- 0.06 and 0.66 +/- 0.06, respectively.