Synthesis, Crystal, Calculated Structure and Biological Activity of N-((6-bromo-2-methoxyquinolin-3-yl)(phenyl)methyl)-N-(1-adamantyl)-3-(dimethylamino) Propanamide
文献类型：期刊论文
| 作者 | Bai YueFei2; Yuan Lei2; Wang LiJuan1; Gao Jian2; Wang ZhiQiang2; Wang XiaoFei2; Sun TieMin2 |
| 刊名 | CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
 |
| 出版日期 | 2012 |
| 卷号 | 31期号:2页码:205-210 |
| 关键词 | MYCOBACTERIUM-TUBERCULOSIS ATP SYNTHASE CYTOTOXICITY DERIVATIVES synthesis X-ray diffraction DFT biological activity |
| ISSN号 | 0254-5861 |
| 其他题名 | Synthesis, Crystal, Calculated Structure and Biological Activity of N-((6-bromo-2-methoxyquinolin-3-yl)(phenyl) methyl)-N-(1-adamantyl)-3-(dimethylamino) Propanamide |
| 英文摘要 | The halogenated hydrocarbon amination reaction between the original raw material N-((6-bromo-2-methoxyquinolin-3-yl)(phenyl)methyl)-3-chloro-N-(1-adamantyl) propanamide and dimethylamine hydrochloride produces the target molecule N-((6-bromo-2-methoxyquinolin-3-4-yl)(phenyl)methyl)-N-(1-adamantyl)-3-(dimethylamino) propanamide-(C32H38BrN3O2, M-r = 576.56), and its structure was confirmed by elemental analysis, IR,H-1 NMR, MS, and X-ray diffraction. This crystal is of monoclinic system, space group P2(1)/c with a = 10.760(5), b = 14.768(5), c = 19.635(5) angstrom, beta = 113.969(16)degrees, V = 2851.0(18) angstrom(3), Z = 4, D-c = 1.343 g/cm(3), F(000) = 1208, mu(MoK alpha) = 1.475 mm(-1), the final R = 0.0645 and wR = 0.2039. In total, 4681 independent reflections including 3164 observed ones with I > 2 sigma(I) were collected. The dihedral angle between substituted quinolyl and phenyl is 64.0 degrees. Through C-H center dot center dot center dot O, C-H center dot center dot center dot N and C-H center dot center dot center dot Br weak hydrogen bonds among molecules, the whole molecule is stacked into a three-dimensional structure. The optimized geometric bond lengths and bond angles obtained by using density functional theory (DFT) have been compared with X-ray diffraction values. In addition, the preliminary biological test showed that the title compound has anti-Mycobacterium phlei 1180 activity. |
| 语种 | 英语 |
| CSCD记录号 | CSCD:4448706 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/142256]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 作者单位 | 1.中山大学 2.中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | Bai YueFei,Yuan Lei,Wang LiJuan,et al. Synthesis, Crystal, Calculated Structure and Biological Activity of N-((6-bromo-2-methoxyquinolin-3-yl)(phenyl)methyl)-N-(1-adamantyl)-3-(dimethylamino) Propanamide[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2012,31(2):205-210. |
| APA | Bai YueFei.,Yuan Lei.,Wang LiJuan.,Gao Jian.,Wang ZhiQiang.,...&Sun TieMin.(2012).Synthesis, Crystal, Calculated Structure and Biological Activity of N-((6-bromo-2-methoxyquinolin-3-yl)(phenyl)methyl)-N-(1-adamantyl)-3-(dimethylamino) Propanamide.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,31(2),205-210. |
| MLA | Bai YueFei,et al."Synthesis, Crystal, Calculated Structure and Biological Activity of N-((6-bromo-2-methoxyquinolin-3-yl)(phenyl)methyl)-N-(1-adamantyl)-3-(dimethylamino) Propanamide".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 31.2(2012):205-210. |
入库方式： OAI收割
来源：金属研究所
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