Isolation of the Pyrrolizidine Alkaloid Intermedine-N-oxide from Cerinthe glabra and ab initio Calculation of its 13C NMR Shifts

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 C NMR values based on the GIAO approach, using HF and B3LYP levels of...

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Veröffentlicht in:	Zeitschrift für Naturforschung. B, A journal of chemical sciences A journal of chemical sciences, 2012-05, Vol.67 (5), p.411-416
Hauptverfasser:	Luber, Markus, Musa, Arafa, Kadry, Hazem A., Bracher, Franz
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio Calculations Cerinthe glabra Intermedine-N-oxide NMR Data Pyrrolizidine Alkaloids
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creator	Luber, Markus Musa, Arafa Kadry, Hazem A. Bracher, Franz
description	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 C 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.
doi_str_mv	10.5560/znb.2012-0030
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source	Alma/SFX Local Collection
subjects	ab initio Calculations Cerinthe glabra Intermedine-N-oxide NMR Data Pyrrolizidine Alkaloids
title	Isolation of the Pyrrolizidine Alkaloid Intermedine-N-oxide from Cerinthe glabra and ab initio Calculation of its 13C NMR Shifts
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