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

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 Over...

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Detalles Bibliográficos
Publicado en:	Natural Product Research Vol. 29; no. 9; pp. 813 - 820
Autores principales:	Farooq, Umar, Ayub, Khurshid, Hashmi, Muhammad Ali, Sarwar, Rizwana, Khan, Afsar, Ali, Mumtaz, Ahmad, Manzoor, Khan, Ajmal
Formato:	Journal Article
Publicado:	Taylor & Francis Ltd May2015
Acceso en línea:	Ver este registro en EBSCOhost

Descripción
Sumario:	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.