NMR spectroscopy in structure-based drug design Gordon CK Roberts NMR methods for the study of motion in proteins continue Structure and dynamics of the binding site improve, and a n d complexes Methodological developments in NMR of macromolecules relevant to drug design

NMR of drugs and ligands bound to receptors Anthony Watts NMR methods are now able to give detailed structural, dynamic of these still not identified or classed into families [4\]. and electronic information about drugs and ligands while

TSINGHUA SCIENCE AND TECHNOLOGY ssN100702142325pp43-445 Volume 5, Number 4, December 2000 Interaction of Divalent Metal lons with the Adenosine Triphosphate Measured using nuclear magnetic resonance

NMR supplement Hendrickson, W-A& Wuthrich, K Macromolecular 16. Leahy, D.J., Aukhil, I.& Erickson, H.P. 2.0 Cell 84 A K.D. thanks the Wellcome Trust and The queens 2D0i9 Riddiough. G. Nature Struct. Biol 18. sakaning. AK Kean. cel l8r.597-605i(eRw& by the Wellcome Trust. The authors acknowledge

6 The noe effect c Gerd Gemmecker, 1999 Nuclear OVERHAUSER Effect(NOE): resonance line intensity changes caused by dipolare cross- relaxation from neighbouring spins with perturbed energy level populations To understand the nature of the NOE, we have to look at a two-spin system I' and

4 DQF-COSY, Relayed-COSY, TOCSY Gerd Gemmecker 1999 Double-quantum filtered cOSY The phase problem of normal COsY can be circumvented by the dQF-COSY, using the MQc term generated by the second 90 pulse Ilz cos( @2t1) cos( t1) polarization

9.1NMR简介 9.2NMR基本原理 一.原子核能级的分裂及其描述 二能级分布与弛豫过程 三.化学位移与自旋-自旋分裂 9.3NMR仪器及组成 一.仪器分类 二仪器组成

一、谱图中化合物的结 构信息 structure information of compound in spectrograph 二、简化谱图的方法 methods of simpling spectrograph 三、谱图解析 spectrum unscrambling 四、谱图联合解析 deduce the structures from NMR spectrum and IR spectrum

1、一般认识 ●NMR是研究原子核对射频辐射(Radio-freque- Radiation)的吸 〩,它是对各种有机和无机物的成分、结构进行定性分析的最强有力的工具之一,有时亦可进行定量分析。 (测定有机化合物的结构,1HNMR氢原子的位置、环境以及官能团和C骨架上的H原子相对数目) ●在强磁场中,原子核发生能级分裂(能级极小:在1.41T磁场中,磁能级差约为25×10-3J),当吸收外来电磁辐射(10-9-10-10nm,4-900mhz) 时,将发生核能级的跃迁--产生所谓NMR现象

 核力 核模型 核磁共振  宇称 弱相互作用宇称不守恒  夸克模型  核的放射性