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J Chem Inf Model. 2016 Jun 27;56(6):1100-4. doi: 10.1021/acs.jcim.6b00083. Epub 2016 Jun 6.

Simulation of 2D NMR Spectra of Carbohydrates Using GODESS Software.

Author information

1
Higher Chemical College of the Russian Academy of Sciences , Miusskaya sq. 9, Moscow 125047, Russia.
2
N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences , Leninsky prosp. 47, Moscow 119991, Russia.

Abstract

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 (1)H and (13)C 1D NMR spectra of natural carbohydrates and their derivatives. The new version of GODESS supports visualization of the simulated (1)H and (13)C chemical shifts in the form of most 2D spin correlation spectra commonly used in carbohydrate research, such as (1)H-(1)H TOCSY, COSY/COSY-DQF/COSY-RCT, and (1)H-(13)C 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 ).

PMID:
27227420
DOI:
10.1021/acs.jcim.6b00083
[Indexed for MEDLINE]

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