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Density functional theory calculation of <sup>13</sup>C NMR shifts of diazaphenanthrene alkaloids: Reinvestigation of the structure of samoquasine A

Timmons, C and Wipf, P (2008) Density functional theory calculation of <sup>13</sup>C NMR shifts of diazaphenanthrene alkaloids: Reinvestigation of the structure of samoquasine A. Journal of Organic Chemistry, 73 (22). 9168 - 9170. ISSN 0022-3263

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Abstract

(Chemical Equation Presented) The 13C NMR shifts of 48 diazaphenanthrene-type alkaloids have been calculated at the B3LYP/6-311+G(2d,p) level of theory. The results support the structural reassignment of samoquasine A as 2. © 2008 American Chemical Society.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Timmons, C
Wipf, Ppwipf@pitt.eduPWIPF
Date: 21 November 2008
Date Type: Publication
Journal or Publication Title: Journal of Organic Chemistry
Volume: 73
Number: 22
Page Range: 9168 - 9170
DOI or Unique Handle: 10.1021/jo801735e
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0022-3263
MeSH Headings: Alkaloids--chemistry; Magnetic Resonance Spectroscopy; Phenanthrenes--chemistry; Quantum Theory; Quinazolines--chemistry
PubMed ID: 18925785
Date Deposited: 03 Jul 2013 15:47
Last Modified: 02 Feb 2019 15:57
URI: http://d-scholarship.pitt.edu/id/eprint/19242

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