Computationally assisted assignment of highly strained isochromene nucleus

M M Ghoneim; K M Elokely; A A El-Hela; AEI Mohammad; S J Cutler; R J Doerksen; S A Ross

doi:10.1055/s-0034-1382683

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Computationally assisted assignment of highly strained isochromene nucleus

Conference proceeding

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Computationally assisted assignment of highly strained isochromene nucleus

M M Ghoneim, K M Elokely, A A El-Hela, AEI Mohammad, S J Cutler, R J Doerksen and S A Ross

Planta Medica, Vol.80(10)

American Society of Pharmacognosy 2014 Annual Meeting – Held in conjunction with the 14th Annual Oxford International Conference on the Science of Botanicals - Oxford, Mississippi, USA - 2014

14/07/2014

DOI: https://doi.org/10.1055/s-0034-1382683

Abstract

Assignment of the absolute configuration of highly strained isochromene from Asphodelus microcarpus using a combination of molecular modeling and spectroscopic data. The R and S isomers were sketched in maestro 2D sketcher, converted to 3D structures and minimized using OPLS2005 force field and charges with extended cutoffs of 8.0 Å for Van der Waals, 20.0 Å for Electrostatic and 4.0 Å for H-bond. Fig. 1: Gaussian 09 PM3 optimized structure showing all bond lengths

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Title: Computationally assisted assignment of highly strained isochromene nucleus
Creators - without role: M M Ghoneim - Faculty
K M Elokely - University of Mississippi
A A El-Hela - Faculty
AEI Mohammad - Faculty
S J Cutler - University of Mississippi
R J Doerksen - University of Mississippi
S A Ross - Department of Pharmacognosy
Publication Details: Planta Medica, Vol.80(10)
Conference: American Society of Pharmacognosy 2014 Annual Meeting – Held in conjunction with the 14th Annual Oxford International Conference on the Science of Botanicals - Oxford, Mississippi, USA - 2014
Identifiers: 9914057808331
Academic Unit: Almaarefa University
Language: English
Resource Type: Conference proceeding