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Proton Fingerprints Portray Molecular Structures: Enhanced Description of the 1 H NMR Spectra of Small Molecules

2013; American Chemical Society; Volume: 78; Issue: 19 Linguagem: Inglês

10.1021/jo4011624

1520-6904

José G. Napolitano, David C. Lankin, James B. McAlpine, Matthias Niemitz, Samuli-Petrus Korhonen, Shao‐Nong Chen, Guido F. Pauli,

Computational Drug Discovery Methods

The characteristic signals observed in NMR spectra encode essential information on the structure of small molecules. However, extracting all of this information from complex signal patterns is not trivial. This report demonstrates how computer-aided spectral analysis enables the complete interpretation of 1D 1H NMR data. The effectiveness of this approach is illustrated with a set of organic molecules, for which replicas of their 1H NMR spectra were generated. The potential impact of this methodology on organic chemistry research is discussed.