Theoretical investigation of (-)1-(benzofuran-2-yl)-2-propylaminopentane((-)-BPAP) as a hydroxyl radical scavenger.

Nakai S; Yoneda F

首页> 外文期刊>Bioorganic and medicinal chemistry >Theoretical investigation of (-)1-(benzofuran-2-yl)-2-propylaminopentane((-)-BPAP) as a hydroxyl radical scavenger.

【24h】

Theoretical investigation of (-)1-(benzofuran-2-yl)-2-propylaminopentane((-)-BPAP) as a hydroxyl radical scavenger.

机译：Theoretical investigation of (-)1-(benzofuran-2-yl)-2-propylaminopentane((-)-BPAP) as a hydroxyl radical scavenger.

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相关主题

摘要

The chemical reactions between (-)-BPAP and .OH were studied using molecular orbital theory, with several simplified models. (-)-BPAP was proved to be a good radical scavenger. It was found that every atom of the benzofuran ring, except carbon 3, was capable of easily trapping the radical, where the most active site was carbon 1 on the furan part. The activation energies for the trappings were ca. 10kcal/mol by the calculations at UHF/6-31G(d)//UHF/3-21G level. Since the single radical trapping products were still radicals, these could trap further radicals by way of cascade without any activation energy. Thus, the double radical trapping products were very stable, of which the lowest energy level was about 80kcal/mol lower than the starting reactants.

著录项

来源
《Bioorganic and medicinal chemistry》 |2001年第5期|1293-1305|共13页
作者
Nakai S; Yoneda F;
展开▼
作者单位

Fujimoto Pharmaceutical Corporation, 1-3-40 Nishi-Otsuka, Matsubara-shi, Osaka 580-8503, Japan.;

harsight.com;

展开▼
收录信息
原文格式 PDF
正文语种英语
中图分类药学;生物化学;
关键词
Benzofurans; Carbon; Free Radical Scavengers; Hydroxyl Radical; 1-(benzofuran-2-yl)-2-propylaminopentane; 苯呋喃类; 碳; 自由基清除剂; 羟自由基;

Theoretical investigation of (-)1-(benzofuran-2-yl)-2-propylaminopentane((-)-BPAP) as a hydroxyl radical scavenger.

摘要

著录项

相关主题

期刊订阅