DP4-AI automated NMR data analysis: straight from spectrometer to structure-Reference-Cited by-同舟云学术

DP4-AI automated NMR data analysis: straight from spectrometer to structure

Published:2020 Issue:17 Volume:11 Page:4351-4359
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Howarth Alexander¹²³⁴⁵,Ermanis Kristaps¹²³⁴⁵^ORCID,Goodman Jonathan M.¹²³⁴⁵^ORCID

Affiliation:

1. Centre for Molecular Informatics

2. Department of Chemistry

3. University of Cambridge

4. Cambridge CB2 1EW

5. UK

Abstract

A robust system for automatic processing and assignment of raw ¹³C and ¹H NMR data DP4-AI has been developed and integrated into our computational organic molecule structure elucidation workflow.

Funder

Isaac Newton Trust

Leverhulme Trust

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/SC/D0SC00442A

Reference55 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. Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation

5. Towards theory driven structure elucidation of complex natural products: mandelalides and coibamide A

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