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A new rosane-type diterpenoid from Stachys parviflora and its density functional theory studies
Umar Farooq1, Khurshid Ayub, Muhammad Ali Hashmi
1a Department of Chemistry , COMSATS Institute of Information Technology , Abbottabad 22060 , Pakistan.
Abstract:
A new rosane-type diterpenoid (1) has been isolated from the chloroform fraction of Stachys parviflora. Structure of 1 was proposed based on 1D and 2D NMR techniques including correlation spectroscopy, heteronuclear multiple quantum coherence, heteronuclear multiple bond correlation and nuclear Overhauser effect spectroscopy. A theoretical model for the electronic and spectroscopic properties of compound 1 is also developed. The geometries and electronic properties were modelled at B3LYP/6-31G(*) and the theoretical scaled spectroscopic data correlate nicely with the experimental data.
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