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

Timmons, C and Wipf, P (2008) Density functional theory calculation of ¹³C 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:	Creators Email Pitt Username ORCID Timmons, C Wipf, P pwipf@pitt.edu PWIPF
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:	12 Jun 2021 22:55
URI:	http://d-scholarship-dev.library.pitt.edu/id/eprint/19242

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