Computational NMR of natural products : On the way to super large molecules exemplified with alasmontamine A
© 2022 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 60(2022), 5 vom: 10. Mai, Seite 515-524 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2022
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Letter DFT alasmontamine computational 1H and 13C NMR Biological Products Protons Secologanin Tryptamine Alkaloids alasmontamine A |
| Zusammenfassung: | © 2022 John Wiley & Sons, Ltd. 1 H and 13 C nuclear magnetic resonance (NMR) chemical shifts of a tetrakis monoterpene indole alkaloid alasmontamine A with a molecular formula of C84 H91 N8 O12 have been calculated at the PBE0/pcSseg-2//pcseg-2 level of theory on M06-2X/aug-cc-pVDZ geometry. In the course of the preliminary conformational search, six true minimum energy conformers were identified that can contribute to the actual conformation of this huge alkaloid. Calculated chemical shifts generally demonstrated a good agreement with available experimental data characterized with a corrected mean absolute error of 0.10 ppm for the range of about 7 ppm for protons and 1.1 ppm for the range of about 160 ppm for carbons |
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| Beschreibung: | Date Completed 12.04.2022 Date Revised 22.04.2022 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.5256 |