JOURNAL 547


Records of Natural Products
VOLUME & ISSUE
Year: 2015 Issue: 3 July-September
PAGES
p.329 - 335
STATISTICS
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AUTHORS
    Umar Farooq, Khurshid Ayub, Muhammad Ali Hashmi, Rizwana Sarwar, Afsar Khan, Saleha Suleman Khan, Ajmal Khan and Mumtaz Ali
PDF OF ARTICLE

GRAPHICAL ABSTRACT


ABSTRACT


A rosane type diterpenoid has been isolated from the ethyl acetate soluble fraction of Stachys parviflora. The structure elucidation was based primarily on 1D- and 2D-NMR techniques including correlation spectroscopy (COSY), heteronuclear multiple quantum coherence (HMQC), heteronuclear multiple bond correlation (HMBC), and nuclear Overhauser effect spectroscopy (NOESY). Density functional theory calculations have been performed to gain insight into the geometric, electronic and spectroscopic properties of the isolated diterpenoid. The geometries, vibrational spectrum and electronic properties were modeled at B3LYP/6-31G(d) and the theoretical data correlated nicely with the experimental values. Simulated chemical shifts at B3LYP/6-311+G(2d,p) showed much better correlation with the experimental chemical shifts, compared to B3LYP/6-31G(d) and WP04/6-31G(d).

KEYWORDS
  • Stachys parviflora
  • diterpenoid
  • B3LYP
  • GIAO
  • DFT

SUPPORTING INFORMATION


Supporting Information
Download File 41-RNP-1405-091 SI.pdf (206.72 KB)