Isolation, spectroscopic and density functional theory studies of 7-(4-methoxyphenyl)-9H-furo[2,3-f]chromen-9-one: a new flavonoid from the bark of Millettia ovalifolia.

Autor: Taj Ur Rahman; Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan; Institute of Chemical Sciences, University of Peshwar-25120, Pakistan. Electronic address: taj_urrehman81@yahoo.co.uk., Arfan M; Institute of Chemical Sciences, University of Peshwar-25120, Pakistan., Mahmood T; Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad 22060, Pakistan., Liaqat W; Institute of Chemical Sciences, University of Peshwar-25120, Pakistan., Gilani MA; Department of Chemical Engineering, COMSATS Institute of Information Technology, Lahore, Pakistan., Uddin G; Institute of Chemical Sciences, University of Peshwar-25120, Pakistan., Ludwig R; Institut für Chemie, Physikalische und Theoretische Chemie, Universität Rostock, Dr.-Lorenz-Weg 1, 18059 Rostock, Germany; Leibniz-Institut für Katalyse an der Universität Rostock e. V. Alebert-Einstein-Strasse 29a, 18059 Rostock, Germany., Zaman K; Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan., Choudhary MI; International Center for Chemical and Biological Sciences, H.E.J. Research Institute of Chemistry, University of Karachi, Karachi 75270, Pakistan., Khattak KF; Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan., Ayub K; Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad 22060, Pakistan; Department of Chemistry, College of Science, King Faisal University, Al Ahsa 31982, Saudi Arabia. Electronic address: khurshid@ciit.net.pk.
Jazyk: angličtina
Zdroj: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2015 Jul 05; Vol. 146, pp. 24-32. Date of Electronic Publication: 2015 Mar 09.
DOI: 10.1016/j.saa.2015.03.061
Abstrakt: The phytochemical examination of chloroform soluble fraction (FX2) of methanolic extract of bark of Millettia ovalifolia yielded a new flavonoid; 7-(4-methoxyphenyl)-9H-furo [2,3-f]chromen-9-one (1). Compound 1 is characterized by spectroscopic analytical techniques such as UV, IR, 1D, 2D NMR spectroscopy, and mass spectrometry. A theoretical model is also developed for obtaining geometric, electronic and spectroscopic properties of 1. The geometry optimization and harmonic vibration simulations have been carried out at B3LYP/6-31G(d,p). The vibrational spectrum of compound 1 shows nice correlation with the experimental IR spectrum, through a scaling factor of 0.9613. (1)H and (13)C NMR chemical shifts are simulated using Cramer's re-parameterized function WP04 at 6-31G(d,p) basis set, and correlate nicely with the experimental chemical shifts.
(Copyright © 2015 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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