SIMULATION OF 2D NMR SPECTRA OF CARBOHYDRATES USING GODESS SOFTWARE

R.R. Kapaev^a, Ph.V. Toukach^b

^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

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 1H–1H TOCSY, COSY/COSY-DQF/COSY-RCT, and ¹H–¹³C edHSQC, HSQC–COSY, HSQC–TOCSY, 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).

Science: GODESS/GRASS

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