Simulation of 2D NMR Spectra of Carbohydrates Using GODESS Software | Sciact

Simulation of 2D NMR Spectra of Carbohydrates Using GODESS Software Научная публикация

Журнал

Journal of Chemical Information and Modeling
ISSN: 1549-960X , E-ISSN: 1549-9596

Вых. Данные

Год: 2016, Том: 56, Номер: 6, Страницы: 1100-1104 Страниц : 5 DOI: 10.1021/acs.jcim.6b00083

Авторы

Kapaev Roman R. ¹ , Toukach Philip V. ²

Организации

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

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).

Kapaev R.R. , Toukach P.V.
Simulation of 2D NMR Spectra of Carbohydrates Using GODESS Software
Journal of Chemical Information and Modeling. 2016. V.56. N6. P.1100-1104. DOI: 10.1021/acs.jcim.6b00083 WOS Scopus OpenAlex

≡ Web of science:	WOS:000378826800016
≡ Scopus:	2-s2.0-84976447859
≡ OpenAlex:	W2400240993