title: 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.
authors.affiliation: a Department of Chemistry , COMSATS Institute of Information Technology , Abbottabad 22060 , Pakistan.
authors.forename: Umar
authors.initials: U
authors.lastname: Farooq
authors.forename: Khurshid
authors.initials: K
authors.lastname: Ayub
authors.forename: Muhammad Ali
authors.initials: MA
authors.lastname: Hashmi
authors.forename: Rizwana
authors.initials: R
authors.lastname: Sarwar
authors.forename: Afsar
authors.initials: A
authors.lastname: Khan
authors.forename: Mumtaz
authors.initials: M
authors.lastname: Ali
authors.forename: Manzoor
authors.initials: M
authors.lastname: Ahmad
authors.forename: Ajmal
authors.initials: A
authors.lastname: Khan
mesh_terms: D004224:Diterpenes / Q000737:chemistry* / Q000302:isolation & purification; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D031366:Stachys / Q000737:chemistry*
chemical_list: D004224:Diterpenes
keywords: B3LYP; DFT; GIAO; Stachys parviflora; density functional theory; diterpenoid