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Spectra–structure relationships in carbon‐13 nuclear magnetic resonance spectroscopy. Results from a large data base

1979; Wiley; Volume: 12; Issue: 5 Linguagem: Inglês

10.1002/mrc.1270120508

0030-4921

G. W. A. Milne, Jure Zupan, Stephen R. Heller, J. A. Miller,

Mass Spectrometry Techniques and Applications

Abstract A link between a substructure searching system and a 13 C NMR data base has been established and permits the retrieval and examination of the chemical shifts associated with specific substructures. The means by which these searches are accomplished is described and the results from the searches are presented and discussed. The system is interactive, and can be used to locate in the data base the chemical shifts of carbon atoms in precisely defined environments. Alternatively, it may be used to learn the range of the chemical shifts possessed by particular types of carbon atoms, such as N ‐methyl or O ‐methyl carbons.