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	X-ray and DFT Study of Glaucocalyxin A Compound with Cytotoxic Activity
	Wang, Fu-dong（Chinese Acad Sci, Lanzhou Inst Chem Phys） ; Wang, Tao（ Xiamen Univ, Coll Phys & Mech Elect Engn） ; Wu, An-an ; Wu AA(吴安安) ; Ding, Lan（NW Normal Univ, Coll Life Sci） ; Wang, Han-qing（Chinese Acad Sci, Lanzhou Inst Chem Phys）
	2009
关键词	Isodon excisoides Glaucocalyxin A X-ray structure Density functional theory
英文摘要	The title compound glaucocalyxin A (1) (7 alpha,14 beta-dihydroxy-ent-kaur-16-en-3,15-dione) isolated from the leaves of isodon excisoides was characterized by IR, H-1 NMR C-13 NMR, H-1-H-1 COSY, HMQC, HMBC, and EIMS, and its crystal structure was determined by single-crystal X-ray diffraction. The X-ray crystal structure revealed that the molecular backbone of the chosen crystal is a tetracyclic system, including three six-membered rings and a five-membered ring, and the three six-membered rings are in a chair-like conformation. The five-membered ring adopts a twisted envelope-like conformation, and its geometrical parameters were compared with theoretical calculations at the B3LYP and HF level of theory. The molecules form extensive networks through the intra- and intermolecular hydrogen bonds. The experimental NMR data were interpreted with the aid of magnetic shielding constant calculations, by means of the GIAO (gauge-Including atomic orbitals) method. Calculated kind experimental results were compared with a satisfactory level of agreement. Molecular electrostatic potential map was used in an attempt to identify key features of the diterpenoid glaucocalyxin A that is necessary for its activity. Calculations of molecular electrostatic potential and stabilization energies suggest that the protonation of glaucocalyxin A will be able to occur on carbonyl oxygen atoms.; State Key Laboratory for Physical Chemistry of Solid Surface, Xiamen University
语种	英语
出版者	CHINESE PHYSICAL SOC
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1088/1674-0068/22/03/275-284]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wang, Fu-dong,Wang, Tao,Wu, An-an,et al. X-ray and DFT Study of Glaucocalyxin A Compound with Cytotoxic Activity[J],2009.
APA	Wang, Fu-dong,Wang, Tao,Wu, An-an,吴安安,Ding, Lan,&Wang, Han-qing.(2009).X-ray and DFT Study of Glaucocalyxin A Compound with Cytotoxic Activity..
MLA	Wang, Fu-dong,et al."X-ray and DFT Study of Glaucocalyxin A Compound with Cytotoxic Activity".(2009).

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