Paper Info
Title
NAPROC-13: A Carbon NMR Web Database for the Structural Elucidation of Natural Products and Food Phytochemicals.
Abstract
This paper describes the characteristics and functionalities of the web-based database NAPROC-13 (http://c13.usal.es). It contains Carbon NMR spectral data from more than 21.000 Natural Products and related derivates. A considerable number of structures included in the database have been revised and corrected from the original publications considering subsequent published revisions. It provides tools that facilitate the structural identification of natural compounds even before their purification. This database allows for flexible searches by chemical structure, substructure of structures as well as spectral features, chemical shifts and multiplicities. Searches for names, formulas, molecular weights, family, type and group of compound according to the IUPAC classification are also implemented. It supports a wide range of searches, from simple text matching to complex boolean queries. These capabilities are used together with visual interactive tools, which enable the structural elucidation of known and unknown compounds by comparison of their C-13 NMR data.
Year
DOI
Venue
2014
10.1007/978-3-319-07581-5_2
8TH INTERNATIONAL CONFERENCE ON PRACTICAL APPLICATIONS OF COMPUTATIONAL BIOLOGY & BIOINFORMATICS (PACBB 2014)
Keywords
Field
DocType
structural elucidation,carbon NMR spectral database,natural compounds,chemoinformatics,bioinformatics,food phytochemicals,SMILES code
Chemical nomenclature,Chemistry,Carbon-13 NMR,Spectral data,Database,Cheminformatics
Conference
Volume
ISSN
Citations 
294
2194-5357
0
PageRank 
References 
Authors
0.34
8
9
Name
Order
Citations
PageRank
José Luis López-Pérez141.52
Roberto Therón240460.72
Esther del Olmo341.18
Beatriz Santos-Buitrago422.05
José Francisco Adserias510.71
Carlos Estévez600.34
Carlos García Cuadrado700.34
David Eguiluz López800.34
Gustavo Santos-García9445.86