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E-raamat: NMR Data Interpretation Explained: Understanding 1D and 2D NMR Spectra of Organic Compounds and Natural Products

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  • Ilmumisaeg: 21-Oct-2016
  • Kirjastus: John Wiley & Sons Inc
  • Keel: eng
  • ISBN-13: 9781119047148
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NMR Data Interpretation Explained: Understanding 1D and 2D NMR Spectra of Organic Compounds and Natural ProductsSuurem pilt
  • Formaat: PDF+DRM
  • Ilmumisaeg: 21-Oct-2016
  • Kirjastus: John Wiley & Sons Inc
  • Keel: eng
  • ISBN-13: 9781119047148
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Through numerous examples, the principles of the relationship between chemical structure and the NMR spectrum are developed in a logical, step-by-step fashion





Includes examples and exercises based on real NMR data including full 600 MHz one- and two-dimensional datasets of sugars, peptides, steroids and natural products Includes detailed solutions and explanations in the text for the numerous examples and problems and also provides large, very detailed and annotated sets of NMR data for use in understanding the material Describes both simple aspects of solution-state NMR of small molecules as well as more complex topics not usually covered in NMR books such as complex splitting patterns, weak long-range couplings, spreadsheet analysis of strong coupling patterns and resonance structure analysis for prediction of chemical shifts Advanced topics include all of the common two-dimensional experiments (COSY, ROESY, NOESY, TOCSY, HSQC, HMBC) covered strictly from the point of view of data interpretation, along with tips for parameter settings
Examples xi
Preface xiii
Acknowledgments xv
About the Companion Website xvii
Chapter 1 Spectroscopy and the Proton NMR Experiment
1(16)
1 What is the Structure of a Molecule?
1(2)
2 Mass Spectrometry
3(6)
2.1 Ionization Methods and Molecular Ions
4(1)
2.1.1 Electron Impact (EI)
4(1)
2.1.2 Soft Ionization
5(1)
2.2 High-Resolution Mass Spectrometry and Exact Mass
5(2)
2.3 Isotope Patterns and the Halogens Br and CI
7(2)
3 Infrared (IR) Spectroscopy
9(1)
4 Ultraviolet (UV) and Visible Spectroscopy
10(3)
5 A Highly Simplified View of the NMR Experiment
13(4)
Chapter 2 Chemical Shifts and Splitting Patterns
17(34)
1 Chemical Shifts in the Proton Spectrum
17(4)
2 Splitting: The Effect of One Neighbor: A Doublet
21(2)
3 Splitting: The Effect of Two Neighbors: A Triplet
23(2)
4 Splitting: The Effect of Three Neighbors: A Quartet
25(5)
5 Splitting: The Effect of "n" Neighbors: A Multiplet
30(4)
6 Using Splitting Patterns to Choose from a Group of Isomers
34(3)
7 Peak Intensities (Peak Areas) and the Number of Protons in a Peak
37(2)
8 Publication Format for Proton NMR Data
39(2)
9 Recognizing Common Structure Fragments
41(4)
10 Overlap in Proton NMR Spectra. Example: 1-Methoxyhexane
45(3)
11 Protons Bound to Oxygen: OH Groups. Example: 2-Ethyl-1-Butanol
48(2)
12 Summary of Chemical Shifts and Splitting Patterns
50(1)
Chapter 3 Proton (1H) NMR of Aromatic Compounds
51(74)
1 Benzene: The Aromatic Ring Current and the Shielding Cone
51(1)
2 Monsubstituted Benzene: X-C6H5
52(10)
2.1 Toluene
52(2)
2.2 Aromatic Chemical Shifts: Resonance Structures
54(1)
2.3 Nitrobenzene
55(1)
2.4 Anisole
56(2)
2.5 Substituent Effects on Aromatic Chemical Shifts
58(1)
2.6 Long-Range J Couplings in Aromatic Rings: Protons 4 Bonds Apart
59(3)
3 Disubstituted Benzene: X-C6H4-Y
62(38)
3.1 Symmetrical Disubstituted Benzene: X-C6H4-X
62(10)
3.2 Unsymmetrical Disubstituted Benzene, X-C6H4-Y
72(1)
3.2.1 Para (1,4) Disubstituted Benzene: p-X-C6H4-Y
73(5)
3.2.2 Meta (1,3) Disubstituted Benzene: m-X-C6H4-Y
78(9)
3.2.3 Ortho (1,2) Disubstituted Benzene: o-X-C6H4-Y
87(13)
4 Coupling Between Aromatic Ring Protons and Substitutent Protons; Homonuclear Decoupling
100(6)
4.1 The Methyl Group (CH3)
100(2)
4.2 The Methoxy Substituent (OCH3)
102(1)
4.3 The Formyl (H-C=0) Substituent
103(3)
5 Trisubstituted Aromatic Rings: The AB2 System
106(4)
6 Other Aromatic Ring Systems: Heteroaromatics, Five-Membered Rings and Fused Rings
110(10)
6.1 Pyridine (C5H5N)
111(1)
6.2 Pyrrole (C4H5N)
112(1)
6.3 Furan (C4H4O)
113(2)
6.4 Naphthalene (C10H8)
115(2)
6.5 Indole (C8H7N)
117(1)
6.6 Quinoline and Isoquinoline (C9H7N)
118(2)
7 Summary of New Concepts: Proton NMR of Aromatic Compounds
120(5)
Chapter 4 Carbon-13 (13C) NMR
125(73)
1 Natural Abundance and Sensitivity of 13C
125(1)
2 Proton Decoupling---Removing the Splitting Effect of Nearby Protons
126(1)
3 Intensity of 13C Peaks---Symmetry and Relaxation
126(3)
4 Chemical Shifts of Carbon-13 (13C) Nuclei
129(22)
4.1 13C Frequency and Chemical Shift Reference
129(1)
4.2 General Regions of the 13C Chemical Shift Scale
130(2)
4.3 Correlations between 1H and 13C Chemical Shift for a C-H Pair
132(3)
4.4 Quantitation of the Steric Effect for 13C Chemical Shifts
135(6)
4.5 Example of Steric Effects on 13C Chemical Shifts: The "Crowded CH" in Steroids
141(2)
4.6 The y-gauche Effect: Steric Shifts That Give Stereochemical Information
143(4)
4.7 Inductive Effects in 13C Chemical Shifts: Electronegative Atoms
147(3)
4.8 The Effect of Ring Strain on 13C Chemical Shift of sp3-Hybridized Carbons
150(1)
5 Quaternary Carbons: the Carbonyl Group
151(5)
6 Simple Aromatic Compounds: Substituent Effects on 13C Chemical Shifts
156(5)
7 Highly Oxygenated Benzene Rings and Coumarin
161(4)
8 Fused Rings and Heteroaromatic Compounds
165(9)
8.1 Pyridine (C5H5N)
165(2)
8.2 Pyrrole (C4H5N)
167(1)
8.3 Furan (C4H4O)
168(1)
8.4 Naphthalene (C10H8)
168(2)
8.5 Indole (C8H7N)
170(3)
8.6 Quinoline and Isoquinoline (C9H7N)
173(1)
9 Edited 13C Spectra: DEPT
174(11)
9.1 Non-decoupled 13C Spectra
175(1)
9.2 Edited 13C Spectra
176(5)
9.3 Practical Details of the DEPT Experiment
181(1)
9.3.1 Sensitivity
181(1)
9.3.2 Pulse Calibration
181(1)
9.3.3 J Value Setting
182(3)
9.3.4 Phase Correction
185(1)
10 The Effect of Other Magnetic Nuclei on the 13C Spectrum: 31P, 19F, 2H and 14N
185(5)
10.1 Splitting of 13C Peaks By Deuterium (2H)
185(1)
10.2 Splitting of 13C Peaks by Phosphorus (31P)
186(2)
10.3 Splitting of 13C Peaks by Fluorine (19F)
188(1)
10.4 Splitting and Broadening of 13C Peaks by Nitrogen (14N)
189(1)
11 Direct Observation of Nuclei Other Than Proton (1H) and Carbon (13C)
190(8)
11.1 Phosphorus-31 (31P) NMR
192(2)
11.2 Fluorine-19 (19F) NMR
194(4)
Chapter 5 Alkenes (Olefins)
198(29)
1 Proton Chemical Shifts of Simple Olefins
199(3)
2 Short-Range (Two and Three Bond) Coupling Constants (J Values) in Olefins
202(3)
3 The Allylic Coupling: A Long-Range (Four-Bond). J Coupling
205(4)
4 Long-Range Olefin Couplings in Cholesterol: The bis-Allylic Coupling (5J)
209(1)
5 Carbon-13 Chemical Shifts of Hydrocarbon Olefins (Alkenes)
210(4)
6 Resonance Effects on Olefinic 13C Chemical Shifts
214(11)
7 Alkynes
225(2)
Chapter 6 Chirality and Stereochemistry: Natural Products
227(72)
1 The Molecules of Nature
227(3)
2 Chirality, Chiral Centers, Chiral Molecules, and the Chiral Environment
230(2)
3 The AB System
232(2)
4 Detailed Analysis of the AB Spectrum: Calculating the Chemical Shifts
234(3)
5 The ABX System
237(8)
6 Variations on the ABX Theme: ABX3, ABX2 and ABXY
245(4)
7 The Effect of Chirality on 13C Spectra. Diastereotopic Carbons
249(2)
8 A Closer Look at Chemical Shift Equivalence in an Asymmetric Environment
251(4)
8.1 Chemical Shift Equivalence of CH3 Group Protons
251(1)
8.2 Non-Equivalence of CH2 Group Protons
252(1)
8.3 Chemical Shift Equivalence by Symmetry
252(3)
9 J Couplings and Chemical Shifts in the Rigid Cyclohexane Chair System
255(11)
9.1 Cyclohexene and Cyclohexenone
262(4)
10 A Detailed Look at the Dependence of 3jHH on Dihedral Angle: The Karplus Relation
266(10)
11 Magnetic Non-Equivalence. The X-CH2-CH2-Y Spin System: A2B2 and AA'BB' Patterns
276(10)
12 Bicyclic Compounds and Small Rings (Three- and Four-Membered)
286(13)
12.1 The Bicyclo[ 2.2.1] Ring System
286(5)
12.2 The Bicyclo[ 3.1.0] Ring System
291(3)
12.3 The Bicyclo[ 3.1.1] Ring System
294(4)
Reference
298(1)
Chapter 7 Selective Proton Experiments: Biological Molecules
299(60)
1 Sugars: Monosaccharides and Oligosaccharides
299(6)
2 Slowing of OH Exchange in Polar Aprotic Solvents Like DMSO
305(2)
3 Selective TOCSY Applied to the Assignment of the 1H Spectra of Sugars
307(12)
4 The Selective NOE (Nuclear Overhauser Effect) Experiment
319(12)
4.1 Recognizing Artifacts in Selective NOE Spectra
320(1)
4.2 The Relationship Between NOE Intensity and Distance
320(1)
4.3 Magnetization Transfer in the Selective TOCSY and Selective NOE Experiments
321(10)
5 Amino Acids and Peptides
331(17)
6 Nucleic Acids
348(9)
7 Parameter Settings for NMR Experiment Setup and NMR Data Processing
357(2)
Bibliography
358(1)
Chapter 8 Homonuclear Two-Dimensional NMR: Correlation of One Hydrogen (1H) to Another
359(71)
1 Selective TOCSY Experiments Displayed as a Stacked Plot
359(6)
2 The Two-Dimensional COSY Experiment
365(5)
3 Shape and Fine Structure of COSY Crosspeaks; Contour Plots
370(6)
4 2D-COSY Spectra of Sugars
376(15)
5 2D-COSY Spectra of Aromatic Compounds
391(6)
6 Parameter Settings in the 2D COSY Experiment; The DQF-COSY Experiment
397(2)
7 COSY Spectra of Peptides
399(6)
8 COSY Spectra of Natural Products
405(7)
9 Two-Dimensional (2D) TOCSY (Total Correlation Spectroscopy)
412(11)
10 Two-Dimensional (2D) NOESY (Nuclear Overhauser Effect Spectroscopy)
423(7)
Parameter Settings Used for 2D Spectra in this
Chapter
429(1)
Chapter 9 Heteronuclear Two-Dimensional NMR: Correlation of One Hydrogen (1H) to One Carbon (13C)
430(69)
1 3-Heptanone: A Thought Experiment
430(6)
2 Edited HSQC: Making the CH2 Protons Stand Out
436(7)
3 The 2D-HSQC Spectrum of Cholesterol
443(12)
4 A Detailed Look at the HSQC Experiment
455(3)
5 Parameters and Settings for the 2D-HSQC Experiment
458(2)
5.1 Spectral Window
458(1)
5.2 Acquisition Time
458(1)
5.3 One-Bond J Coupling Value
459(1)
5.4 Number of 1D Spectra Acquired: F1 Resolution
460(1)
5.5 Number of Scans: Sensitivity
460(1)
6 Data Processing: Phase Correction in Two Dimensions
460(3)
7 Long-Range Couplings between 1H and 13C
463(2)
8 2D-HMBC (Heteronuclear Multiple-Bond Correlation)
465(30)
8.1 2D-HMBC Spectra of Aromatic Compounds
467(8)
8.2 HMBC Spectra of Natural Products: Using the Methyl Correlations
475(16)
8.3 HMBC Spectra of Sugars
491(4)
9 Parameters and Settings for the 2D-HMBC Experiment
495(1)
9.1 Spectral Window
495(1)
9.2 Acquisition Time
496(1)
9.3 One-Bond and Long-Range JCH Coupling Values
496(1)
9.4 Number of Scans
496(1)
10 Comparison of HSQC and HMBC
496(1)
11 HMBC Variants
497(2)
Parameter Settings Used for 2D Spectra in this
Chapter
497(1)
References
498(1)
Chapter 10 Structure Elucidation Using 2D NMR
499(118)
1 Literature Structure Problems
500(1)
2 Sesquiterpenoids
501(21)
3 Steroids
522(30)
4 Oligosaccharides
552(22)
5 Alkaloids
574(23)
6 Triterpenes
597(20)
Reference
615(2)
Index 617
Neil E. Jacobsen has been the NMR Facility Manager in the Department of Chemistry and Biochemistry at the University of Arizona for the last 20 years. He teaches an undergraduate course in NMR Spectroscopy (Organic Qualitative Analysis) using a series of unknowns including monoterpenes and steroids, with students acquiring their own 400 MHz 1D and 2D NMR data. He also teaches a graduate course in Organic Synthesis and NMR Spectroscopy that is focused on using the spectrometers and interpreting complex NMR data. He has 30 years of experience working in the field of NMR spectroscopy, and during that time he has authored 46 publications in peer-reviewed journals as well as the 2007 Wiley book NMR Spectroscopy Explained.
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