首页 | 本学科首页   官方微博 | 高级检索  
     


Calculation of NMR spectra of substituted benzenes using a microcomputer
Affiliation:1. Virginia Tech, Department of Biomedical Engineering and Mechanics, Blacksburg, VA, USA;2. Virginia Tech, Department of Translational Biology, Medicine, and Health, Blacksburg, VA, USA;3. Salem Veterans Affairs Medical Center, Department of Research, Salem, VA, USA;1. Department of Physical Pharmaceutics, Graduate School of Pharmaceutical Sciences, Kumamoto University, 5-1 Oe-Honmachi, Chuo-ku, Kumamoto 862-0973, Japan;2. Research Fellow of Japan Society for the Promotion of Science, Japan;3. Department of Pharmacy, Kumamoto University Hospital, 1-1-1 Honjo, Chuo-ku, Kumamoto 860-8556, Japan;4. Department of Clinical Pharmaceutical Sciences, Graduate School of Pharmaceutical Sciences, Kumamoto University, 1-1-1 Honjo, Chuo-ku, Kumamoto 860-8556, Japan;5. Department of Neurology, Graduate School of Medical Sciences, Kumamoto University, 1-1-1 Honjo, Chuo-ku, Kumamoto 860-8556, Japan;6. Program for Leading Graduate Schools ‘Health life science: Interdisciplinary and Glocal Oriented (HIGO) Program’, Kumamoto University, Japan;1. Center for Advanced Biomaterials for Health Care, CABHC, Istituto Italiano di Tecnologia, IIT@CRIB, Largo Barsanti e Matteucci 53, Naples, 80125, Italy;2. Department of Chemical, Materials & Industrial Production Engineering, University of Naples Federico II, Piazzale Tecchio 80, Naples, 80125, Italy;3. IRCCS SDN, Via E. Gianturco 113, Naples, 80143, Italy;4. Interdisciplinary Research Center on Biomaterials, CRIB, Piazzale Tecchio 80, Naples, 80125, Italy;1. Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystems, Fujian Provincial Key Laboratory for Coastal Ecology and Environmental Studies, College of the Environment and Ecology, Xiamen University, Xiamen 361005, China;2. Department of Environmental Science & Engineering, Tan Kah Kee College, Zhangzhou 363105, China
Abstract:A BASIC microcomputer program for the systematic analysis of 1H and 13C chemical shifts of substituted benzenes using published substituent chemical shifts has been written. The program will calculate spectra for permutations of three or four substituents and determine the root-mean-square difference between the calculated and observed shifts.
Keywords:
本文献已被 ScienceDirect 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号