Course Syllabus

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NMR Spectroscopy for Students of Pharmacy

7.5 hp COURSE, VT 2021, Dept. of Chemistry and Molecular Biology

Course language : English


Schedule: Link to the schedule

Location: Zoom;  https://gu-se.zoom.us/j/69087629962?pwd=N0MzNkkydDEwVmxzckRva1hwWE9CQT09 (Links to an external site.)

Passcode: 691134


Head of the course
Göran Karlsson (GK); Swedish NMR Centre & Dept. of Chemistry and Molecular Biology, GU
goran.karlsson@nmr.gu.se, tel: 031786 3881

Teachers
Göran Karlsson (GK) goran.karlsson@nmr.gu.se

Vladislav Orekhov (VO) vladislav.orekhov@gu.se

Ulrika Brath (UB) ulrika.brath@nmr.gu.se

Zoltan Takacs(ZT) zoltan.takacs@nmr.gu.se

Anders Pedersen (AP) anders.pedersen@nmr.gu.se

Staffan Schantz (SS) 

Location
Lectures, seminars, laborative excercises and diagnostic tests take place on zoom.

Aim
NMR (nuclear magnetic resonance) is a widely used analytical method. Application areas range from material science to advanced analysis of biological macromolecules, metabolomics and imaging techniques. NMR techniques are routinely applied in organic chemistry, natural product chemistry and drug development.
The aim of the course is to provide enhanced knowledge about NMR spectroscopic techniques that are used for drug development and the identification of drug-like substances, for assessment of purity and for the analyses of their interaction with proteins. The course will also provide an insight into NMR theory and more general applications of NMR methodology.

Literature
High-Resolution NMR Techniques in Organic Chemistry, 3rd edition, T. W.D. Claridge, Elsevier.
Articles/chapters/ tasks/handouts distributed during the course by the lecturers.
Information on CANVAS:
- schedule, tasks, specific info
- slides/handouts from lectures
- practicals
- problems for solving
- hand-in practical reports and other assignments

Examination 
- Seminars (participate, present and discuss explanatory task, pass or fail; a written report is required on fail)
- The best result on four (of five) diagnostics tests (dugga) (pass ≥50% or fail <50%)
- Written report on laborative exercises (practicals) – (pass or fail)

Final mark for the course
The final mark will be based on sum of the four diagnostic tests (VG ≥ 75%, 75% > G ≥ 50%, U< 50%)


COURSE OVERVIEW

Lectures  will address 1D and 2D NMR for small molecules and include the concepts of J-coupling, chemical exchange, relaxation, the nuclear Overhauser effect. 1D and 2D NMR techniques (e.g. COSY, NOESY, HSQC, HMQC) will be explained and presented on the framework of the vector, as well as the concept of fragment based screen and reverse screening. NMR in structural biology, metabolomics, pharmaceutical applications as well as new development is presented. 

Laborative exercises (practicals)  will give hands on experience in sample handling, setting up and running 1D and 2D homonuclear and heteronuclear NMR experiments, processing and analysis of 1D and 2D NMR spectra for the structure identification of small molecules as well as for ligand protein interaction studies.
All laborative excercises will be performed on zoom. Following an introductory presentation, students will be divided in break-out rooms of 2-4 student for the on-line practicals.

Explanatory tasks will be handed out during the course. The tasks will be presented by the students (groups of two students) at the seminars.

Seminars will give additional insight in problem solving, analysis of NMR spectra and modern NMR research literature.

Lectures:    

  1. Introduction to NMR, 2.1-2.5.2 (GK) 

  2.  Practical Aspects of HRN, 3.1-3.6 (VO)

  3. One-dimensional techniques, 4.1.1-4.1.2, 4.2-4.4.2 (GK)

  4. Two-dimensional  NMR, 5.1-5.2 (GK)

  5. 2D COSY & TOCSY, 6.1-6.2 (VO)

  6. HSQC, HMQC& HMBC, 7.1-7.4 (GK)

  7. NOESY, 9.1-9.6 (VO)

  8. Exchange and dynamics, 2.6 (GK)

  9. Structure elucidations and spectrum assignment, 13.1-13.9 (GK)

  10. Fragment Based Screen, 11.1-11.8 (GK)

  11. pure-shift, quantitative aspects, DNP, PRE, diffusion NMR, 8.6, 10.1-10.2 (VO)

  12. Protein NMR (GK)

  13. Metabolomics (AP)

  14. Applications of solid-state NMR in pharmaceutical development (SS)

           

Seminars:    

  1. Concepts of 1D NMR

  2. Questions and presentation of problems 1

  3. Concepts of 2D NMR

  4. Questions and presentation of problems 2

  5. Molecular assignment

  6. Questions and presentation of problems 3

  7. Questions and presentation of problems 4


Computer laborative exercises  (Practicals):

  1. Processing of 1D data

  2. Setting up and running 1D NMR

  3. Processing of 2D data

  4. Setting up and running 2D NMR

  5. Analysis and molecular assignment

  6. Fragment based screen

A written report has to be handed in within eight (8) days of the laborative exercise.
Check the schedule for precise information.

Course Summary:

Date Details Due