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

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 ).

journal_name

J Chem Inf Model

authors

Kapaev RR,Toukach PV

doi

10.1021/acs.jcim.6b00083

subject

Has Abstract

pub_date

2016-06-27 00:00:00

pages

1100-4

issue

6

eissn

1549-9596

issn

1549-960X

journal_volume

56

pub_type

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