title: Isolation, X-ray crystallography, and computational studies of calydaphninone, a new alkaloid from Daphniphyllum calycillum.
abstract: [structure: see text]. A new hexacyclic alkaloid, calydaphninone (1), containing a 4-azatricyclo[5.2.2.0(1,4)]undecan ring system, has been isolated from the leaves and twigs of Daphniphyllum calycillum (Daphniphyllaceae). Its structure was elucidated by spectral and crystallographic means. Furthermore, conformations of calydaphninone (1) in solution are discussed on the basis of NMR spectral analysis and computational (B3LYP/6-31G*) results.
authors.affiliation: State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming 650204, Yunnan, PR China.
authors.forename: Ying-Tong
authors.initials: YT
authors.lastname: Di
authors.forename: Hong-Ping
authors.initials: HP
authors.lastname: He
authors.forename: Yun-Song
authors.initials: YS
authors.lastname: Wang
authors.forename: Liang-Bo
authors.initials: LB
authors.lastname: Li
authors.forename: Yang
authors.initials: Y
authors.lastname: Lu
authors.forename: Jian-Bo
authors.initials: JB
authors.lastname: Gong
authors.forename: Xin
authors.initials: X
authors.lastname: Fang
authors.forename: Ning-Chuan
authors.initials: NC
authors.lastname: Kong
authors.forename: Shun-Lin
authors.initials: SL
authors.lastname: Li
authors.forename: Hua-Jie
authors.initials: HJ
authors.lastname: Zhu
authors.forename: Xiao-Jiang
authors.initials: XJ
authors.lastname: Hao
mesh_terms: D000470:Alkaloids / Q000737:chemistry / Q000302:isolation & purification* / Q000494:pharmacology; D000818:Animals; D000972:Antineoplastic Agents, Phytogenic / Q000737:chemistry / Q000302:isolation & purification* / Q000494:pharmacology; D045744:Cell Line, Tumor; D002470:Cell Survival / Q000187:drug effects; D018360:Crystallography, X-Ray; D006576:Heterocyclic Compounds, 4 or More Rings / Q000737:chemistry / Q000302:isolation & purification* / Q000494:pharmacology; D006801:Humans; D009682:Magnetic Resonance Spectroscopy; D051379:Mice; D008958:Models, Molecular; D015394:Molecular Structure; D010936:Plant Extracts / Q000737:chemistry; D018515:Plant Leaves / Q000737:chemistry; D018547:Plant Stems / Q000737:chemistry; D031995:Saxifragaceae / Q000737:chemistry*
chemical_list: D000470:Alkaloids; D000972:Antineoplastic Agents, Phytogenic; D006576:Heterocyclic Compounds, 4 or More Rings; D010936:Plant Extracts; C519472:calydaphninone