A new rosane-type diterpenoid from Stachys parviflora and its density functional theory studies

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.

Keywords::

• density functional theory
• B3LYP
• DFT
• GIAO
• Stachys parviflora
• diterpenoid

Funding

We thank the Higher Education Commission (HEC) of Pakistan and COMSATS for financial support.