title: Two new sesquiterpenes from Acorus calamus.
abstract: A novel cadinane sesquiterpene with a propan-2-ylidene, named (1R,4R,6S,10R)-1-hydroxy-7(11)-cadinen-5,8-dione (1), and a new sesquiterpene, named (2R,6R,7S,9S)-1(10),4-cadinadiene-2,9-diol (2), were isolated from the ethanol extract of the rhizome of Acorus calamus L. Their structures were elucidated on the basis of spectroscopic data including NMR spectroscopy and X-ray crystallography. The absolute configurations of compounds 1 and 2 were confirmed by comparison of their experimental optical rotations with those obtained from theoretical calculations at the B3LYP/6-311+G (d) level of theory.
authors.affiliation: Department of Applied Chemistry, College of Sciences, China Agricultural University, Beijing, P. R. China.
authors.forename: Weiwei
authors.initials: W
authors.lastname: Dong
authors.forename: Minjie
authors.initials: M
authors.lastname: Li
authors.forename: Dajian
authors.initials: D
authors.lastname: Yang
authors.forename: Runhua
authors.initials: R
authors.lastname: Lu
mesh_terms: D029023:Acorus / Q000737:chemistry*; D018360:Crystallography, X-Ray; D019906:Nuclear Magnetic Resonance, Biomolecular; D010936:Plant Extracts / Q000737:chemistry / Q000302:isolation & purification; D027343:Rhizome / Q000737:chemistry; D012717:Sesquiterpenes / Q000737:chemistry* / Q000302:isolation & purification
chemical_list: C557368:(1R,4R,6S,10R)-1-hydroxy-7(11)-cadinen-5,8-dione; C557369:(2R,6R,7S,9S)-1(10),4-cadinadiene-2,9-diol; D010936:Plant Extracts; D012717:Sesquiterpenes