Sherlock-A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data.

Date publication

février 2023

Journal

Molecules (Basel, Switzerland)

Auteurs

Membres identifiés du Cancéropôle Est :
Dr NUZILLARD Jean-Marc

Tous les auteurs :
Wenk M, Nuzillard JM, Steinbeck C

Lien Pubmed

https://www.ncbi.nlm.nih.gov/pubmed/36771127

Résumé

The structure elucidation of small organic molecules (<1500 Dalton) through 1D and 2D nuclear magnetic resonance (NMR) data analysis is a potentially challenging, combinatorial problem. This publication presents Sherlock, a free and open-source Computer-Assisted Structure Elucidation (CASE) software where the user controls the chain of elementary operations through a versatile graphical user interface, including spectral peak picking, addition of automatically or user-defined structure constraints, structure generation, ranking and display of the solutions. A set of forty-five compounds was selected in order to illustrate the new possibilities offered to organic chemists by Sherlock for improving the reliability and traceability of structure elucidation results.

Mots clés

NMRium, databases, dereplication, natural products, nmrXiv, nuclear magnetic resonance, open-source, pyLSD, structure elucidation

Référence

Molecules. 2023 02 2;28(3):