A two-stage approach to automatic determination of1H NMR coupling constants
| Autor: | V. Constantino-Castillo, F. del Rio-Portilla, J. C. Cobas, Manuel Martín-Pastor |
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| Rok vydání: | 2005 |
| Předmět: |
Coupling constant
Coupling Magnetic Resonance Spectroscopy Degree (graph theory) Chemistry Extraction (chemistry) Molecular Conformation Analytical chemistry Strychnine General Chemistry Reference Standards Spectral line Scalar coupling Proton NMR Molecule Computer Simulation General Materials Science Statistical physics Protons |
| Zdroj: | Magnetic Resonance in Chemistry. 43:843-848 |
| ISSN: | 1097-458X 0749-1581 |
| DOI: | 10.1002/mrc.1623 |
| Popis: | 1H NMR scalar coupling constants are a rich source of information on molecular structure, but their extraction from spectra can be less than straightforward. Previous approaches to J extraction include methods proposed by Hoye, Golotvin, and the ‘modified J-doubling’ method. Here we describe the ACCA method, currently implemented in the NMR package MestReC, which allows a high degree of automation in the extraction of coupling patterns even in the case of complex multiplets with sublinewidth splitting. The new approach is illustrated by application to strychnine, for which it has detected previously unreported couplings. Copyright © 2005 John Wiley & Sons, Ltd. |
| Databáze: | OpenAIRE |
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