SIMULATION OF 2D NMR SPECTRA OF CARBOHYDRATES USING GODESS SOFTWARE

R.R. Kapaeva, Ph.V. Toukachb

aHigher Chemical College of the Russian Academy of Sciences, Moscow, Russia
bN.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russia

KEYWORDS: NMR simulation, 13C NMR, 1H NMR, 2D NMR, carbohydrate, saccharide, chemical shift, GODESS, COSY, TOCSY, HSQC, HMBC

Journal of Chemical Information and modeling, 2016, "just accepted"

DOI: 10.1021/acs.jcim.6b00083


TOC graphic Glycan Optimized Dual Empirical Spectrum Simulation (GODESS) is a web service, which has been recently shown to be one of the most accurate tools for simulation of 1H and 13C 1D NMR spectra of natural carbohydrates and their derivatives. The new version of GODESS supports visualization of the simulated 1H and 13C chemical shifts in the form of most 2D spin correlation spectra commonly used in carbohydrate research, such as 1H1H TOCSY, COSY/COSY-DQF/COSY-RCT, and 1H13C edHSQC, HSQCCOSY, HSQCTOCSY, and HMBC. Peaks in the simulated 2D spectra are color-coded and labeled according to the signal assignment and can be exported in JCAMP-DX format. Peak widths are estimated empirically from the structural features. GODESS is available free of charge via the Internet at the platform of the Carbohydrate Structure Database project (http://csdb.glycoscience.ru).



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