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000856406 019__ $$a1075487968
000856406 020__ $$a9783319961729$$q(electronic book)
000856406 020__ $$a3319961721$$q(electronic book)
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000856406 0247_ $$a10.1007/978-3-319-96172-9$$2doi
000856406 035__ $$aSP(OCoLC)on1062396020
000856406 035__ $$aSP(OCoLC)1062396020$$z(OCoLC)1075487968
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000856406 050_4 $$aQD96.N8
000856406 08204 $$a543/.66$$223
000856406 1001_ $$aHoeck, Casper Rønn,$$eauthor.
000856406 24510 $$aSolving a 3D structural puzzle /$$cCasper Rønn Hoeck.
000856406 264_1 $$aCham, Switzerland :$$bSpringer,$$c2018.
000856406 300__ $$a1 online resource (xli, 238 pages) :$$billustrations
000856406 336__ $$atext$$btxt$$2rdacontent
000856406 337__ $$acomputer$$bc$$2rdamedia
000856406 338__ $$aonline resource$$bcr$$2rdacarrier
000856406 4901_ $$aSpringer theses,$$x2190-5053
000856406 500__ $$a"Doctoral thesis accepted by the Technical University of Denmark, Kongens Lyngby, Denmark."
000856406 504__ $$aIncludes bibliographical references.
000856406 5050_ $$aIntro; 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
000856406 5058_ $$a2.1.9 Handling of Rigid and Flexible Molecules2.1.10 Error Analysis; 2.2 J-Coupling Constants; 2.2.1 3JHH-Coupling Constants; 2.3 Evaluating Data; 2.4 Introduction to Computational Chemistry; 2.4.1 Molecular Mechanics and Dynamics; 2.4.2 Density Functional Theory; 2.4.3 Chemical Shifts; 2.4.4 J-Coupling Constants; References; 3 Application of NOEs and 3JHH-Couplings in 3D Structure Determination; 3.1 Natural Products; 3.1.1 Introduction to Natural Products; 3.1.2 Aspergillus Homomorphus; 3.1.3 Homomorphosin A-F; 3.1.4 Cyclomorphosins; 3.1.5 Homomorphosterol; 3.2 Other Natural Products
000856406 5058_ $$a3.2.1 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
000856406 5058_ $$a4.1.1 Published Methods to Extract Long-Range Coupling Constants4.2 S3 HMBC Homo; 4.2.1 Computation of Long-Range Homonuclear Coupling Constants; 4.2.2 Results; 4.3 S3 HMBC Hetero; 4.3.1 Changes Needed; 4.3.2 Pulse Sequences; 4.3.3 Computation of Long-Range Heteronuclear Coupling Constants; 4.3.4 Results; 4.4 Perspectives; 4.4.1 Establishing a Probability Function for J; 4.4.2 Differentiation of Stereoisomers by S3 HMBC; 4.4.3 nJCqH-Coupling Constants from S3 HMBC Homo; 4.4.4 Extraction of Coupling Constants to Methylene (C)H; 4.5 Conclusion; 4.6 Experimental; References
000856406 5058_ $$a5 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
000856406 506__ $$aAccess limited to authorized users.
000856406 588__ $$aOnline resource; title from PDF title page (SpringerLink, viewed November 12, 2018).
000856406 650_0 $$aNuclear magnetic resonance spectroscopy.
000856406 77608 $$iPrint version: $$z3319961713$$z9783319961712$$w(OCoLC)1040617562
000856406 830_0 $$aSpringer theses.
000856406 852__ $$bebk
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000856406 980__ $$aBIB
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