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

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• 作者：Jos茅 G. Napolitano ; David C. Lankin ; James B. McAlpine ; Matthias Niemitz ; Samuli-Petrus Korhonen ; Shao-Nong Chen ; Guido F. Pauli
• 刊名：Journal of Organic Chemistry
• 出版年：2013
• 出版时间：October 4, 2013
• 年：2013
• 卷：78
• 期：19
• 页码：9963-9968
• 全文大小：417K
• 年卷期：v.78,no.19(October 4, 2013)
• ISSN：1520-6904

文摘

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 <sup>1sup>H NMR data. The effectiveness of this approach is illustrated with a set of organic molecules, for which replicas of their <sup>1sup>H NMR spectra were generated. The potential impact of this methodology on organic chemistry research is discussed.