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Analysis of multiplets in two‐dimensional NMR spectra by topological classification: Applications to vinblastine and cyclosporin A
Author(s) -
Pfändler Peter,
Bodenhausen Geoffrey
Publication year - 1988
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260261014
Subject(s) - multiplet , chemistry , overdetermined system , topology (electrical circuits) , spectral line , coupling constant , vinblastine , coupling (piping) , physics , quantum mechanics , combinatorics , mathematics , mathematical analysis , engineering , medicine , mechanical engineering , surgery , chemotherapy
A recently develpoed approach for the analysis of cross‐peak multiplets has been applied to two‐dimensional correlation spectra of the binary alkaloid vinblastine and the cyclic undecapeptide cyclosporin A. The experimental multiplet patterns are encoded in a manner that depends on the topology of the coupling network but not on the values of the coupling constants. Multiplets that are expected to occur for various possible coupling networks are similarly encoded in a library to allow comparison with experimental multiplets. The program is called MARCO POLO (Multiplet Analysis by Reduction of Cross peaks and Ordering of Patterns in an Overdetermined Library Organization). The outcome of this type of automated analysis is discussed in detail, with particular emphasis on remaining ambiguities.