Isolation of the Pyrrolizidine Alkaloid Intermedine-N-oxide from Cerinthe glabra and ab initio Calculation of its 13C NMR Shifts-Reference-Cited by-同舟云学术

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

Published:2012-05-01 Issue:5 Volume:67 Page:411-416
ISSN:1865-7117
Container-title:Zeitschrift für Naturforschung B
language:en
Short-container-title:

Author:

Luber Markus¹,Musa Arafa¹²,Kadry Hazem A.²,Bracher Franz¹

Affiliation:

1. Department of Pharmacy - Center for Drug Research, Ludwig-Maximilians University of Munich, Butenandtstr. 5–13, 81377 Munich, Germany

2. Department of Pharmacognosy, Faculty of Pharmacy, Al-Azhar University, Cairo, Egypt

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.

Publisher

Walter de Gruyter GmbH

Subject

General Chemistry

Link

https://www.degruyter.com/document/doi/10.5560/znb.2012-0030/pdf

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