X-ray and dft study of glaucocalyxin a compound with cytotoxic activity
文献类型：期刊论文
| 作者 | Wang, Fu-dong1,6; Wang, Tao2,5; Wu, An-an3; Ding, Lan4; Wang, Han-qing1 |
| 刊名 | Chinese journal of chemical physics
 |
| 出版日期 | 2009-06-01 |
| 卷号 | 22期号:3页码:275-284 |
| 关键词 | Isodon excisoides Glaucocalyxin a X-ray structure Density functional theory |
| ISSN号 | 1674-0068 |
| DOI | 10.1088/1674-0068/22/03/275-284 |
| 通讯作者 | Wang, han-qing(whqwt@yahoo.com.cn) |
| 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, (1)h nmr (13)c nmr, (1)h-(1)h 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. |
| WOS关键词 | ENT-KAURENE DITERPENOIDS ; CHEMICAL-SHIFTS ; KAURANE DITERPENOIDS ; CRYSTAL-STRUCTURE ; NATURAL-PRODUCT ; DENSITY ; EXCISA ; MAPS ; C-13 |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000267873200010 |
| 出版者 | CHINESE PHYSICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2404951 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Wang, Han-qing |
| 作者单位 | 1.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China 2.Xiamen Univ, Coll Phys & Mech Elect Engn, Xiamen 361005, Peoples R China 3.Xiamen Univ, Coll Chem & Chem Engn, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China 4.NW Normal Univ, Coll Life Sci, Lanzhou 730070, Peoples R China 5.Heze Univ, Dept Chem & Chem Engn, Heze 274015, Peoples R China 6.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 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]. Chinese journal of chemical physics,2009,22(3):275-284. |
| APA | Wang, Fu-dong,Wang, Tao,Wu, An-an,Ding, Lan,&Wang, Han-qing.(2009).X-ray and dft study of glaucocalyxin a compound with cytotoxic activity.Chinese journal of chemical physics,22(3),275-284. |
| MLA | Wang, Fu-dong,et al."X-ray and dft study of glaucocalyxin a compound with cytotoxic activity".Chinese journal of chemical physics 22.3(2009):275-284. |
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来源：中国科学院大学
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