Journal article
Carbon-13 nuclear magnetic resonance spectrum simulation methodology for the structure elucidation of carbohydrates
Analytical chemistry (Washington), Vol.59(14), pp.1805-1811
07/01/1987
DOI: 10.1021/ac00141a015
PMID: 3631503
Abstract
Computer-based procedures are developed for simulating the 13C NMR spectra of carbohydrates. By use of data from five sources, models are derived that related observed chemical shifts to numerical parameters encoding aspects of the chemical environments of the corresponding carbons. Molecular mechanics techniques are used to compute parameters encoding the effects of multiple oxygen atoms on the carbon atom environments. A calibration procedure is introduced for adjusting experimental spectra to the computed models, thereby allowing valid comparisons to be made between the spectrum of an unknown and the simulated spectra of possible candidate structures. The derived models are tested by simultating the spectra of 15 compounds not included in the modeling study. Experimental spectra are used to evaluate the simulations. © 1987, American Chemical Society. All rights reserved.
Details
- Title: Subtitle
- Carbon-13 nuclear magnetic resonance spectrum simulation methodology for the structure elucidation of carbohydrates
- Creators
- Malcolm K McIntyreGary W Small
- Resource Type
- Journal article
- Publication Details
- Analytical chemistry (Washington), Vol.59(14), pp.1805-1811
- Publisher
- American Chemical Society
- DOI
- 10.1021/ac00141a015
- PMID
- 3631503
- ISSN
- 0003-2700
- eISSN
- 1520-6882
- Language
- English
- Date published
- 07/01/1987
- Academic Unit
- Chemistry
- Record Identifier
- 9984216674202771
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