High-throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed13C NMR Chemical Shifts and Spin–spin Coupling Constants

Authors

Andrei G. Kutateladze, University of DenverFollow
D. Sai Reddy, University of Denver

Publication Date

3-24-2017

Document Type

Article

Organizational Units

Chemistry and Biochemistry

Keywords

Carbon, Chemical structure, Molecular structure, Pharmaceuticals, Nuclear magnetic resonance spectroscopy

Publication Statement

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Recommended Citation

Kutateladze, A. G., & Reddy, D. S. (2017). High-Throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed13C NMR Chemical Shifts and Spin–Spin Coupling Constants. Journal of Organic Chemistry, 82(7), 3368-3381. DOI: 10.1021/acs.joc.7b00188.