Isolation of the pyrrolizidine alkaloid intermedine-N-oxide from Cerinthe glabra and ab initio calculation of its 13C NMR shifts

Markus Luber, Arafa Musa, Hazem A. Kadry, Franz Bracher

Research output: Contribution to journalJournal articlepeer-review

4 Scopus citations

Abstract

The pyrrolizidine alkaloid intermedine-N-oxide was isolated from Cerinthe glabra for the first time. Due to the questionable assignments of NMR signals of this compound in previous literature reports ab initio calculations of the 13C NMR values based on the GIAO approach, using HF and B3LYP levels of theory and the four basis sets 6-31G(d), 6-311G(d), 6-31G(d,p), and 6-311G(d,p) were performed. The assignments obtained this way are in very good accordance with the experimental values.

Original languageEnglish
Pages (from-to)411-416
Number of pages6
JournalZeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
Volume67
Issue number5
DOIs
StatePublished - May 2012
Externally publishedYes

Keywords

  • Ab initio Calculations
  • Cerinthe glabra
  • Intermedine-N-oxide
  • NMR Data
  • Pyrrolizidine Alkaloids

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