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Computational methods for NMR and MS for structure elucidation I: software for basic NMR

Authors:            

Valli, Marilia 1 ; Russo, Helena Mannochio 1 ; Pilon, Alan Cesar 1, 2 ; Ferreira Pinto, Meri Emili 1 ; Dias, Nathalia B. 3 ; Freire, Rafael Teixeira 4 ; Castro-Gamboa, Ian 1 ; Bolzani, Vanderlan da Silva 1


Abstract:

Structure elucidation is an important and sometimes time-consuming step for natural products research. This step has evolved in the past few years to a faster and more automated process due to the development of several computational programs and analytical techniques. In this paper, the topics of NMR prediction and CASE programs are addressed. Furthermore, the elucidation of natural peptides is discussed.


1   São Paulo State University (UNESP), Institute of Chemistry, Nucleus of Bioassays, Biosynthesis and Ecophysiology of Natural Products (NuBBE), Araraquara, São Paulo, Brazil

2   University of São Paulo, Faculty of Pharmaceutical Sciences of Ribeirão Preto, Ribeirão Preto, São Paulo, Brazil

3   São Paulo State University, Institute of Biosciences of Rio Claro, Department of Biology/CEIS, Rio Claro, São Paulo, Brazil

4    University of Greenwich UoG, Medway Metabonomics Research Group, Chatham Maritime, Kent, England


Link to article:   https://www.degruyter.com/view/j/psr.2019.4.issue-10/psr-2018-0108/psr-2018-0108.xml