Structure determination of slowly exchanging conformers in solution using high-resolution NMR, computational modeling and DFT-GIAO chemical shielding : application to an erythronolide A derivative
2009 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 47(2009), 11 vom: 01. Nov., Seite 909-16 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2009
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article |
| Zusammenfassung: | 2009 John Wiley & Sons, Ltd. We discuss and demonstrate the potential of HSQC-TOCSY and HSQC-NOESY experiments to offer solutions for overlap problems in COSY and NOESY spectra, leading to improved signals that can be unambiguously assigned to individual carbons. Direct comparison of experimental (1)H and (13)C chemical shielding with density functional theory (DFT)-calculated values are uninformative; in contrast, the relative differences in experimental shielding between pairs of molecules correlates well with the relative differences in DFT-GIAO shielding for the computed lowest energy conformers. A detailed application of both experimental and theoretical techniques is illustrated for slowly exchanging conformers of an erythronolide A derivative, which demonstrates that structure determination can strongly benefit from the interplay between experiment and theory |
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| Beschreibung: | Date Completed 04.01.2010 Date Revised 12.10.2009 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.2476 |