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Solving a 3D structural puzzle

Author: Casper Rønn Hoeck
Publisher: Cham, Switzerland : Springer, 2018.
Series: Springer theses
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:
This book explores how nuclear magnetic resonance (NMR) spectroscopy may be used for spatial structural elucidation of novel compounds from fungal and synthetic sources. Readers will discover the exciting world of NOE (nuclear Overhauser effect), RDC (residual dipolar coupling) and J-coupling constants, both short- and long range. With emphasis on obtaining structural knowledge from these NMR observables, focus is  Read more...
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Hoeck, Casper Rønn.
Solving a 3D structural puzzle.
Cham, Switzerland : Springer, 2018
(OCoLC)1040617562
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Casper Rønn Hoeck
ISBN: 9783319961729 3319961721
OCLC Number: 1062396020
Notes: "Doctoral thesis accepted by the Technical University of Denmark, Kongens Lyngby, Denmark."
Description: 1 online resource (xli, 238 pages) : illustrations (some color)
Contents: Intro; Supervisor's Foreword; Abstract; Preface; Parts of this thesis have been published in the following journal articles:; Acknowledgements; Contents; Abbreviations; List of Figures; List of Tables; 1 NMR Spectroscopy: Past to Present; References; 2 Theory-3D Structural Information from NMR, Part 1; 2.1 The Nuclear Overhauser Effect; 2.1.1 Relaxation; 2.1.2 The ROESY Experiment; 2.1.3 NOE in Structure Determination; 2.1.4 Quantitative Calculations; 2.1.5 The 1D NOESY/ROESY (PANIC) Approach; 2.1.6 The 2D NOESY/ROESY Approach; 2.1.7 Relaxation Matrix Approach; 2.1.8 Averaging of NOE Data 2.1.9 Handling of Rigid and Flexible Molecules2.1.10 Error Analysis; 2.2 J-Coupling Constants; 2.2.1 3JHH-Coupling Constants; 2.3 Evaluating Data; 2.4 Introduction to Computational Chemistry; 2.4.1 Molecular Mechanics and Dynamics; 2.4.2 Density Functional Theory; 2.4.3 Chemical Shifts; 2.4.4 J-Coupling Constants; References; 3 Application of NOEs and 3JHH-Couplings in 3D Structure Determination; 3.1 Natural Products; 3.1.1 Introduction to Natural Products; 3.1.2 Aspergillus Homomorphus; 3.1.3 Homomorphosin A-F; 3.1.4 Cyclomorphosins; 3.1.5 Homomorphosterol; 3.2 Other Natural Products 3.2.1 Aculenes3.2.2 Epi-10,23-Dihydro-24,25-Dehydroaflavine; 3.3 Synthetic Peptides; 3.3.1 Azumamides; 3.3.2 Molecular Recognition; 3.4 Other Compounds; 3.4.1 Population Analysis of Quinine; 3.5 Inclusion of Correlation Time in NOE Calculations; 3.5.1 Theory; 3.5.2 Inclusion of Correlation Times for Small Molecular NMR; 3.5.3 Conclusion and Problems in Including Correlation Times; 3.6 Experimental; References; 4 Development of NMR Experiments for Determination of Long-Range J-Coupling Constants; 4.1 3D Structural Information from Long-Range J-Coupling Constants 4.1.1 Published Methods to Extract Long-Range Coupling Constants4.2 S3 HMBC Homo; 4.2.1 Computation of Long-Range Homonuclear Coupling Constants; 4.2.2 Results; 4.3 S3 HMBC Hetero; 4.3.1 Changes Needed; 4.3.2 Pulse Sequences; 4.3.3 Computation of Long-Range Heteronuclear Coupling Constants; 4.3.4 Results; 4.4 Perspectives; 4.4.1 Establishing a Probability Function for J; 4.4.2 Differentiation of Stereoisomers by S3 HMBC; 4.4.3 nJCqH-Coupling Constants from S3 HMBC Homo; 4.4.4 Extraction of Coupling Constants to Methylene (C)H; 4.5 Conclusion; 4.6 Experimental; References 5 Theory-3D Structural Information from NMR, Part 25.1 Residual Dipolar Coupling; 5.1.1 Alignment Media; 5.1.2 Liquid Crystals; 5.1.3 Stretched Polymers; 5.1.4 Evaluation of RDCs; 5.1.5 Parameters Used to Investigate Enantiodiscrimination; References; 6 Determination of Long-Range Residual Dipolar Coupling Constants; 6.1 Utilized Alignment Media; 6.2 Results-S3 HMBC Homo; 6.2.1 IPC; 6.2.2 Strychnine; 6.3 Conclusion and Perspectives; 6.4 Experimental; References; 7 Chiral Alignment Media for Enantiodiscrimination; 7.1 Methods of Enantiodiscrimination; 7.2 Synthesis of Media; 7.3 Results
Series Title: Springer theses
Responsibility: Casper Rønn Hoeck.

Abstract:

This book explores how nuclear magnetic resonance (NMR) spectroscopy may be used for spatial structural elucidation of novel compounds from fungal and synthetic sources. Readers will discover the exciting world of NOE (nuclear Overhauser effect), RDC (residual dipolar coupling) and J-coupling constants, both short- and long range. With emphasis on obtaining structural knowledge from these NMR observables, focus is moved from solving a static 3D structure to solving the structural space inhabited by small organic molecules. The book outlines the development and implementation of two Heteronuclear Multiple Bond Correlation-type NMR experiments, and the 3D structural elucidation of multiple known and novel compounds. In addition, a new method of back-calculating RDCs (allowing for more flexible structures to be investigated), and the synthesis and evaluation of novel chiral alignment media for ab initio determination of absolute stereochemistry of small molecules using RDCs are also included. Challenges that 3D structural generation of small compounds face are also covered in this work.

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