Efficient Protocol for Accurately Calculating 13C Chemical Shifts of Conformationally Flexible Natural Products: Scope, Assessment, and Limitations

An efficient protocol for calculating 13C NMR chemical shifts for natural products with multiple degrees of conformational freedom is described. This involves a multistep procedure starting from molecular mechanics and ending with a large basis set density functional model to obtain accurate Boltzma...

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Bibliographic Details
Published in:Journal of natural products (Washington, D.C.) D.C.), 2019-08, Vol.82 (8), p.2299-2306
Main Authors: Hehre, Warren, Klunzinger, Phillip, Deppmeier, Bernard, Driessen, Andy, Uchida, Noritaka, Hashimoto, Masaru, Fukushi, Eri, Takata, Yusuke
Format: Article
Language:eng ; jpn
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Summary:An efficient protocol for calculating 13C NMR chemical shifts for natural products with multiple degrees of conformational freedom is described. This involves a multistep procedure starting from molecular mechanics and ending with a large basis set density functional model to obtain accurate Boltzmann conformer weights, followed by empirically corrected density functional NMR calculations for the individual conformers. The accuracy of the protocol (average rms
ISSN:0163-3864
1520-6025
DOI:10.1021/acs.jnatprod.9b00603