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

Umar FarooqDepartment of Chemistry, COMSATS Institute of Information Technology, Abbottabad22060, PakistanCorrespondence[email protected] [email protected]

Khurshid AyubDepartment of Chemistry, COMSATS Institute of Information Technology, Abbottabad22060, Pakistan;Department of Chemistry, College of Science, King Faisal University, Al-Hafouf31982, Saudi Arabia

Muhammad Ali HashmiDepartment of Chemistry, COMSATS Institute of Information Technology, Abbottabad22060, Pakistan

Rizwana SarwarDepartment of Chemistry, COMSATS Institute of Information Technology, Abbottabad22060, Pakistan

Afsar KhanDepartment of Chemistry, COMSATS Institute of Information Technology, Abbottabad22060, PakistanCorrespondence[email protected] [email protected]

Mumtaz AliDepartment of Chemistry, University of Malakand, Chakdara, Dir (L), Pakistan

Manzoor AhmadDepartment of Chemistry, University of Malakand, Chakdara, Dir (L), Pakistan

Ajmal KhanH. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi75270, Pakistan

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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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Funding

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

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

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

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