Abstract
NMR data prediction is increasingly important in structure elucidation. The impact of force field selection was assessed, along with geometry and energy cutoffs. Based on the conclusions, we propose a new approach named mix-J-DP4, which provides a remarkable increase in the confidence level of complex stereochemical assignments—100% in our molecular test set—with a very modest increment in computational cost.
Funder
Ministerio de Ciencia e Innovacion
Agencia Canaria de Investigación, Innovación y Sociedad de la Información
National Scientific and Technical Research Council
Agencia Nacional de Promoción Científica y Tecnológica
National University of Rosario
Subject
Drug Discovery,Pharmacology, Toxicology and Pharmaceutics (miscellaneous),Pharmaceutical Science
Reference40 articles.
1. Rovnyak, D., Williams, A.J., and Martin, G.E. (2017). Modern NMR Approaches to the Structure Elucidation of Natural Products, Royal Society of Chemistry.
2. Recent trends in the structural revision of natural products;Nat. Prod. Rep.,2018
3. Structure Validation of Complex Natural Products: Time to Change the Paradigm. What did Synthesis of Alstofolinine A Prove?;J. Org. Chem.,2019
4. Belizentrin, a Highly Bioactive Macrocycle from the Dinoflagellate Prorocentrum belizeanum;Org. Lett.,2014
5. Total Synthesis of Belizentrin Methyl Ester: Report on a Likely Conquest;Angew. Chem. Int. Ed.,2018
Cited by
6 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献