C8950 NMR Structural Analysis

Faculty of Science
Spring 2023
Extent and Intensity
2/0/0. 2 credit(s) (fasci plus compl plus > 4). Recommended Type of Completion: zk (examination). Other types of completion: k (colloquium).
prof. RNDr. Radek Marek, Ph.D. (lecturer)
Guaranteed by
prof. RNDr. Radek Marek, Ph.D.
National Centre for Biomolecular Research - Faculty of Science
Supplier department: National Centre for Biomolecular Research - Faculty of Science
Mon 15:00–16:50 B11/335
physical and organic chemistry, physics
Course Enrolment Limitations
The course is also offered to the students of the fields other than those the course is directly associated with.
fields of study / plans the course is directly associated with
there are 30 fields of study the course is directly associated with, display
Course objectives
At the end of the course students should be able to understand NMR spectroscopy as one of the most important methods of structural analysis. Graduates are expected to be oriented in the structural analysis of natural products and organic compounds by using high-resolution NMR spectroscopy. The main emphasis is directed to interpreting the spectra and extracting the information from basic 2D spectra (COSY, NOESY, HSQC, HMBC).
Learning outcomes
Student will be able to:
- suggest 1D and 2D NMR experiments appropriate to solve particular structural problem;
- describe principles of individual NMR techniques;
- compare and highlight differences among individual NMR correlation experiments;
- explain meanings of basic NMR parameters;
- interpret multidimensional NMR spectra of moderately complicated organic molecules, natural compounds, and simple biomacromolecules.
  • 1. Basic aspects of NMR - introduction, methods of magnetic resonance, nuclear interactions, origin of NMR signal, chemical shift, spin-spin scalar coupling, examples, Fourier transformation - nuclear relaxation (inversion recovery), selective excitation, suppression of solvent signal, NOE; 2. Construction of spectrometers - magnets, probes, tubes, NMR-HPLC, NMR-MS; 3. Editation techniques - spin echo, APT - polarisation transfer, INEPT, DEPT; 4. Multidimensional NMR spectroscopy - homonuclear shift correlation - correlation spectroscopy (COSY) - multiple bond interactions (LR-COSY, Relayed COSY) - TOCSY; 5. Heteronuclear chemical shift correlation - single bond (HETCOR) - multiple bond (LR-HETCOR, COLOC); 6. Measurement of J couplings - J spectroscopy - other techniques - chemical shift correlations, time domain; 7. Dipolar interactions - selective NOE - 2D NOESY; 8. Multiple-quantum spectroscopy - MQF-COSY - INADEQUATE; 9. NMR spectroscopy of various nuclei - 15N, 31P, 77Se (19F, 29Si, , 111Cd and 113Cd, 117Sn and 119Sn, 125Te, 195Pt, and 207Pb); 10. Inverse-detected experiments - single bond (HMQC, HSQC) - multiple bond (HMBC, HSQC) - hybrid experiments (HMQC-TOCSY, HSQC-TOCSY, HSQC-NOESY; 11. Gradient assisted spectroscopy - homonuclear shift correlations - NOESY - inverse-detected heteronuclear shift correlations; 12. Indirect spin-spin coupling and direct dipolar interaction - information for structural interpretation - J couplings and dihedral angles - NOE and interatomic distances - input for molecular mechanics; 13. Practical aspects - scopes and limitations - probehead selection, logical structure of analysis, sensitivity of experiments; 14. Practical examples and interpretation
    required literature
  • CLARIDGE, Timothy D. W. High-resolution NMR techniques in organic chemistry. 1st ed. Amsterdam: Elsevier, 1999. xiv, 382. ISBN 0080427995. info
  • KEELER, James. Understanding NMR spectroscopy. 2nd ed. Chichester: John Wiley and Sons, 2010. xiii, 511. ISBN 9780470746080. info
    recommended literature
  • RAHMAN, Atta-ur-. Solving problems with NMR spectroscopy. Edited by Muhammad Iqbal Choudhary. San Diego: Academic Press, 1995. xvi, 430. ISBN 0120663201. info
  • RAHMAN, Atta-ur-. One and Two Dimensional NMR Spectroscopy. 1. vyd. Amsterdam: Elsevier Science Publishers B.V., 1989. 578 s. ISBN 0444873163. info
  • BREITMAIER, Eberhard. Structure elucidation by NMR in organic chemistry : a practical guide. Translated by Julia Wade. Chichester: John Wiley & Sons, 1993. 265 s. ISBN 0471933813. info
Teaching methods
Assessment methods
lectures, sessions on interpreting 2D spectra, written exam
Language of instruction
Follow-Up Courses
Further comments (probably available only in Czech)
The course is taught annually.
Listed among pre-requisites of other courses
Teacher's information
It is recommended to attend seminar C8953.
The course is also listed under the following terms Spring 2008 - for the purpose of the accreditation, Spring 2011 - only for the accreditation, Spring 2000, Spring 2001, Spring 2002, Spring 2003, Spring 2004, Spring 2005, Spring 2006, Spring 2007, Spring 2008, Spring 2009, Spring 2010, Spring 2011, Spring 2012, spring 2012 - acreditation, Spring 2013, Spring 2014, Spring 2015, Spring 2016, Spring 2017, spring 2018, Spring 2019, Spring 2020, Spring 2021, Spring 2022.
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