GIAO 13C NMR Calculation with Sorted Training Sets Improves Accuracy and Reliability for Structural Assignation-Reference-Cited by-同舟云学术

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GIAO 13C NMR Calculation with Sorted Training Sets Improves Accuracy and Reliability for Structural Assignation

Published:2020-08-03 Issue:17 Volume:85 Page:11350-11358
ISSN:0022-3263
Container-title:The Journal of Organic Chemistry
language:en
Short-container-title:J. Org. Chem.

Author:

Li Jing¹^ORCID,Liu Ji-Kai²^ORCID,Wang Wen-Xuan³^ORCID

Affiliation:

1. Department of Pharmacy, Xiangya Hospital, Central South University, Changsha, Hunan 410083, PR China

2. School of Pharmaceutical Sciences, South-Central University for Nationalities, Wuhan, Hubei 430074, PR China

3. Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, Hunan 410083, PR China

Funder

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Organic Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.joc.0c01451

Reference35 articles.

1. Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.

2. Determination of the Relative Stereochemistry of Flexible Organic Compounds by Ab Initio Methods: Conformational Analysis and Boltzmann-Averaged GIAO 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.

3. Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability

4. High-Throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed 13C NMR Chemical Shifts and Spin–Spin Coupling Constants

5. Determination of Relative Configuration in Organic Compounds by NMR Spectroscopy and Computational Methods

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