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本教材的內容包括前言、紫外光譜、紅外光譜、核磁共振、質譜、X-射線單晶衍射、綜合解析六部分內容。
本教材採用理論與實例相結合的模式，安排了較多的科研實例。通過本教材的學習，學生可掌握各種波譜方法的原理、應用領域和優缺點，並掌握綜合運用多種譜學手段來解析有機化合物分子結構的一般程序。
本教材採用理論與實例相結合的模式，安排了較多的科研實例。通過本教材的學習，學生可掌握各種波譜方法的原理、應用領域和優缺點，並掌握綜合運用多種譜學手段來解析有機化合物分子結構的一般程序。
作者簡介
江仁望，暨南大學，教授，有機化合物光譜解析 2008- 現在，藥學及中藥學專業本科生，30學時 暨南大學有機化合物光譜解析(全英) 2008- 現在，國際藥學專利本科生，30學時 暨南大學有機化合物光譜分析 2008- 現在，研究生，30學時 暨南大學藥學英語2008-2014，藥學、中藥學、國際藥學專業本科生，32學時 暨南大學江仁望教授于2008年3月加入暨南大學藥學院，他依託中藥及天然藥物研究團隊開展教學與科研工作。入職以後，他承擔了藥學英語及有機化合物光譜解析等本科及研究生課程的教學工作，申請並獲得了國家自然科學基金、廣東省科技重大專項、廣州市協同創新重大專項等項目10余項，在Journal of Natural Products, Phytochemistry, Tetrahedron, Tetrahedron Letters, Bioorganic and Medicinal Chemistry等本學科主流的SCI期刊發表論文SCI論文100餘篇，申請發明專利9項，其中7項獲得授權，他是本科教學團隊核心成員。
目次
Chapter 1 Introduction of Spectroscopy1
1.1Introduction of Electromagnetic Radiation1
1.1.1Electromagnetic Spectrum1
1.1.2Interaction with Electromagnetic Wave3
1.1.3Wavelength（λ），Frequency（ν）and Energy（E）5
1.2Major Spectroscopic Techniques6
1.2.1Absorption Spectrum6
1.2.2Diffraction6
1.2.3Molecular and Fragment Spectrum6
References8
Problems8
Chapter 2 Ultraviolet and Visible Spectroscopy10
2.1Introductions of Ultraviolet and Visible Spectroscopy10
2.2Principles of Ultraviolet and Visible Spectroscopy11
2.3Presentation of Ultraviolet and Visible Spectrum13
2.4Terms Describing UV Absorptions14
2.5Classification of Adsorption Bands16
2.6The Main Influencing Factors of the Maximum Wavelength17
2.6.1Conjugation Effect17
2.6.2Steric Effect19
2.6.3The Polarity of the Solvent20
2.6.4The pH of the Solution21
2.7Solvent21
2.8Relationship Between Molecular Structure and UV Spectrum22
2.8.1Saturated Hydrocarbon Compounds22
2.8.2The Simplest Unsaturated Compounds23
2.8.3The Conjugated Alkenes24
2.8.4The Conjugated Unsaturated Carbonyl Compounds25
2.8.5Aromatic Compounds27
2.9Application of UV Spectroscopy30
2.9.1Rules of Identification of Organic Compounds by UV Spectrum30
2.9.2Identification of Isomer31
References32
Problems32
Chapter 3 Infrared Spectroscopy34
3.1Introductions of Infrared Spectroscopy34
3.1.1The Representation Method of Infrared Spectrum34
3.1.2Development of IR Spectroscopy35
3.2Basic Principle of Infrared Spectrum37
3.2.1Classical Harmonic Oscillator37
3.2.2Quantum Mechanical Harmonic Oscillator39
3.2.3Degrees of Freedom41
3.2.4Modes of Atomic Vibrations42
3.2.5Certain Terms43
3.2.6Factors Affecting Absorption Intensity44
3.2.7Important Regions in IR Spectra46
3.3Characteristic Group Absorptions of Organic Compounds47
3.3.1Alkanes47
3.3.2Alkenes47
3.3.3Alkynes49
3.3.4Aromatic Hydrocarbons50
3.3.5Alcohols，Phenols，and Ethers50
3.3.6Carbonyl Groups53
3.3.7Carboxylic Amide57
3.3.8Other Nitrogen Containing Compounds58
3.4Interpretation of IR Spectra59
References60
Problems61
Chapter 4 Mass Spectrometry64
4.1Introduction64
4.1.1Principles64
4.1.2Instrumentation65
4.2Ionization Methods66
4.2.1Electron Ionization67
4.2.2Chemical Ionization68
4.2.3Electrospray Ionization69
4.2.4Atmospheric Pressure Chemical Ionization70
4.2.5Field Desorption Ionization70
4.2.6Fast Atom Bombardment Ionization71
4.2.7Matrix-Assisted Laser Desorption Ionization71
4.3Mass Analysers73
4.3.1Magnetic Sector Mass Spectrometers74
4.3.2Quadrupole Mass Spectrometers75
4.3.3Ion Trap Mass Spectrometers76
4.3.4Time-of-Flight Mass Spectrometers77
4.3.5Tandem Mass Spectrometers77
4.4Base Peak，Molecular Ions，Fragment Ions and Metastable Ions78
4.4.1Base Peak78
4.4.2Molecular Ions79
4.4.3Fragment Ions79
4.4.4Metastable Ions79
4.5Recognition of the Molecular Ion Peak80
4.6Determination of a Molecular Formula81
4.7Fragmentation 83
4.7.1Representation of Fragmentation Processes83
4.7.2Simple Cleavage83
4.8Rearrangements85
4.9Fragmentation Modes of Various Classes of Organic Compounds86
4.9.1Hydrocarbons86
4.9.2Hydroxy Compounds89
4.9.3Ethers92
4.9.4Ketones93
4.9.5Aldehydes94
4.9.6Carboxylic Acids94
4.9.7Carboxylic Esters95
4.9.8Amines96
4.9.9Amides98
References98
Problems99
Chapter 5 Nuclear Magnetic Resonance Spectroscopy101
5.1Introductions of Nuclear Magnetic Resonance101
5.2Principal of Nuclear Magnetic Resonance103
5.31H NMR Spectroscopy105
5.3.1Acquisition of 1H NMR Spectroscopy105
5.3.2Chemical Shift108
5.3.3Integration (Signal Strength)111
5.3.4Factors Influencing the Chemical Shifts112
5.3.5Coupling Constants (Spin-Spin Interactions)116
5.413C NMR Spectroscopy122
5.4.1Broadband Decoupled 13C Spectrum122
5.4.2DEPT 13C NMR Spectrum126
5.5Two-Dimensional NMR126
5.6Solid State NMR128
5.6.1Introduction of Solid State NMR128
5.6.2Application of Solid-State NMR in Pharmaceutical Polymorphism130
References132
Problems133
Chapter 6 Single Crystal X-ray Crystallography136
6.1Introductions of X-ray Crystallography136
6.2Crystal and Amorphous Solid137
6.2.1Single Crystal, Non-crystal, Twin Crystal and Powder Crystal139
6.2.2Crystal Properties140
6.2.3Symmetry in Crystals140
6.2.4Crystal Growth144
6.3Discovery and Properties of X-ray148
6.3.1Discovery of X-ray148
6.3.2X-ray Properties150
6.4Diffraction of X-ray by Crystals150
6.4.1Laue Experiment150
6.4.2Brag Equation151
6.4.3Principle of Single Crystal X-ray Diffraction153
6.4.4X-ray Diffraction Data Collection154
6.5Calculations of Electronic Density Map156
6.6The Procedures for Crystal Structure Determination158
6.7Applications of Single Crystal X-ray Crystallography in Drug Discovery and Development160
6.8Summary165
References165
Problems165
Chapter 7 Integrated Spectroscopic Analysis169
7.1Introduction169
7.2General Procedures169
7.3Examples170
7.3.1Compound A170
7.3.2Compound B173
7.3.3Compound C176
7.3.4Compound D180
References185
Problems185
Answer to Problems189
Index198
1.1Introduction of Electromagnetic Radiation1
1.1.1Electromagnetic Spectrum1
1.1.2Interaction with Electromagnetic Wave3
1.1.3Wavelength（λ），Frequency（ν）and Energy（E）5
1.2Major Spectroscopic Techniques6
1.2.1Absorption Spectrum6
1.2.2Diffraction6
1.2.3Molecular and Fragment Spectrum6
References8
Problems8
Chapter 2 Ultraviolet and Visible Spectroscopy10
2.1Introductions of Ultraviolet and Visible Spectroscopy10
2.2Principles of Ultraviolet and Visible Spectroscopy11
2.3Presentation of Ultraviolet and Visible Spectrum13
2.4Terms Describing UV Absorptions14
2.5Classification of Adsorption Bands16
2.6The Main Influencing Factors of the Maximum Wavelength17
2.6.1Conjugation Effect17
2.6.2Steric Effect19
2.6.3The Polarity of the Solvent20
2.6.4The pH of the Solution21
2.7Solvent21
2.8Relationship Between Molecular Structure and UV Spectrum22
2.8.1Saturated Hydrocarbon Compounds22
2.8.2The Simplest Unsaturated Compounds23
2.8.3The Conjugated Alkenes24
2.8.4The Conjugated Unsaturated Carbonyl Compounds25
2.8.5Aromatic Compounds27
2.9Application of UV Spectroscopy30
2.9.1Rules of Identification of Organic Compounds by UV Spectrum30
2.9.2Identification of Isomer31
References32
Problems32
Chapter 3 Infrared Spectroscopy34
3.1Introductions of Infrared Spectroscopy34
3.1.1The Representation Method of Infrared Spectrum34
3.1.2Development of IR Spectroscopy35
3.2Basic Principle of Infrared Spectrum37
3.2.1Classical Harmonic Oscillator37
3.2.2Quantum Mechanical Harmonic Oscillator39
3.2.3Degrees of Freedom41
3.2.4Modes of Atomic Vibrations42
3.2.5Certain Terms43
3.2.6Factors Affecting Absorption Intensity44
3.2.7Important Regions in IR Spectra46
3.3Characteristic Group Absorptions of Organic Compounds47
3.3.1Alkanes47
3.3.2Alkenes47
3.3.3Alkynes49
3.3.4Aromatic Hydrocarbons50
3.3.5Alcohols，Phenols，and Ethers50
3.3.6Carbonyl Groups53
3.3.7Carboxylic Amide57
3.3.8Other Nitrogen Containing Compounds58
3.4Interpretation of IR Spectra59
References60
Problems61
Chapter 4 Mass Spectrometry64
4.1Introduction64
4.1.1Principles64
4.1.2Instrumentation65
4.2Ionization Methods66
4.2.1Electron Ionization67
4.2.2Chemical Ionization68
4.2.3Electrospray Ionization69
4.2.4Atmospheric Pressure Chemical Ionization70
4.2.5Field Desorption Ionization70
4.2.6Fast Atom Bombardment Ionization71
4.2.7Matrix-Assisted Laser Desorption Ionization71
4.3Mass Analysers73
4.3.1Magnetic Sector Mass Spectrometers74
4.3.2Quadrupole Mass Spectrometers75
4.3.3Ion Trap Mass Spectrometers76
4.3.4Time-of-Flight Mass Spectrometers77
4.3.5Tandem Mass Spectrometers77
4.4Base Peak，Molecular Ions，Fragment Ions and Metastable Ions78
4.4.1Base Peak78
4.4.2Molecular Ions79
4.4.3Fragment Ions79
4.4.4Metastable Ions79
4.5Recognition of the Molecular Ion Peak80
4.6Determination of a Molecular Formula81
4.7Fragmentation 83
4.7.1Representation of Fragmentation Processes83
4.7.2Simple Cleavage83
4.8Rearrangements85
4.9Fragmentation Modes of Various Classes of Organic Compounds86
4.9.1Hydrocarbons86
4.9.2Hydroxy Compounds89
4.9.3Ethers92
4.9.4Ketones93
4.9.5Aldehydes94
4.9.6Carboxylic Acids94
4.9.7Carboxylic Esters95
4.9.8Amines96
4.9.9Amides98
References98
Problems99
Chapter 5 Nuclear Magnetic Resonance Spectroscopy101
5.1Introductions of Nuclear Magnetic Resonance101
5.2Principal of Nuclear Magnetic Resonance103
5.31H NMR Spectroscopy105
5.3.1Acquisition of 1H NMR Spectroscopy105
5.3.2Chemical Shift108
5.3.3Integration (Signal Strength)111
5.3.4Factors Influencing the Chemical Shifts112
5.3.5Coupling Constants (Spin-Spin Interactions)116
5.413C NMR Spectroscopy122
5.4.1Broadband Decoupled 13C Spectrum122
5.4.2DEPT 13C NMR Spectrum126
5.5Two-Dimensional NMR126
5.6Solid State NMR128
5.6.1Introduction of Solid State NMR128
5.6.2Application of Solid-State NMR in Pharmaceutical Polymorphism130
References132
Problems133
Chapter 6 Single Crystal X-ray Crystallography136
6.1Introductions of X-ray Crystallography136
6.2Crystal and Amorphous Solid137
6.2.1Single Crystal, Non-crystal, Twin Crystal and Powder Crystal139
6.2.2Crystal Properties140
6.2.3Symmetry in Crystals140
6.2.4Crystal Growth144
6.3Discovery and Properties of X-ray148
6.3.1Discovery of X-ray148
6.3.2X-ray Properties150
6.4Diffraction of X-ray by Crystals150
6.4.1Laue Experiment150
6.4.2Brag Equation151
6.4.3Principle of Single Crystal X-ray Diffraction153
6.4.4X-ray Diffraction Data Collection154
6.5Calculations of Electronic Density Map156
6.6The Procedures for Crystal Structure Determination158
6.7Applications of Single Crystal X-ray Crystallography in Drug Discovery and Development160
6.8Summary165
References165
Problems165
Chapter 7 Integrated Spectroscopic Analysis169
7.1Introduction169
7.2General Procedures169
7.3Examples170
7.3.1Compound A170
7.3.2Compound B173
7.3.3Compound C176
7.3.4Compound D180
References185
Problems185
Answer to Problems189
Index198
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