核磁共振波谱-15课程.ppt

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2017-05-07 发布于湖北
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核磁共振波谱-15课程.ppt

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Strategies of NMR Resonance Assignmentfor Biofluid Samples生物体液的核磁共振谱峰归属 1H NMR spectrum of Taxol Public NMR Database of Biological samples-1 HMDB (Human Metabolome Database) www.hmdb.ca Version 3.5 Chemical, Clinical, Molecular biology/biochemistry data 40,444 metabolites 1D (1H and 13C) 2D (COSY, TOCSY and HSQC) NMR data MMCD (Madison Metabolomics Consortium Database) Chemical, physical, clinical, molecular biology/biochemistry data 20,306 metabolites 1D (1H and 13C) 2D (COSY, TOCSY, HMBC and HSQC) NMR data BMRB (Biological Magnetic Resonance Bank) Chemical and physical data, NMR pulse sequences Peptides, protein and nucleic acid Chemical shift, J-couplings, relaxation rates, hydrogen exchange rates and pKa values Metabolomics database Approximate proton chemical shifts 2D J-Revolved Spectroscopy COSY TOCSY 2D Heteronuclear Correlated NMR Spectroscopy HMBC HSQC 0.99ppm 1.04ppm 19.5ppm 20.8ppm 31.9ppm 63.3ppm CH3 CH3 CH C H ? ? 2.27ppm 3.62ppm 177ppm 177ppm RCH3： 0-40ppm RCH2： 10-50ppm RCH： 15-50ppm C O O 160-185ppm COO NH3+ Valine TOCSY COSY 7.55ppm 7.63ppm 7.83ppm R R1 R2 R3 R1 R2 ? J-Resolved 7.55ppm 7.63ppm 7.83ppm m m m ? 7.63ppm 7.83ppm 7.55ppm 173.1ppm 130.1ppm 135.3ppm 131.5ppm 3.98ppm 46.3ppm 173.1ppm 179.3ppm HMBC HSQC * * * * 900 MHz 1H 1D NMR Spectrum of Human Urine C47H51NO14 Public NMR Database of Biological samples-2 Public NMR Database of Biological samples-3 Personal NMR Database of Biological samples 3.7-5.0 ppm Alpha H to ether 3.1-4.4 ppm Alpha H to halogen 2.1-2.6ppm Alpha H to Carbonyl 0.7-1.7ppm Alkane CH 2.1-3.0 ppm Alpha H to amino nitrogen 2.3-2.7ppm Alpha H to Benzylic 6.5-8.0 ppm Aromatic H 9.0-10.0 ppm Aldehyde H 5.0-9.0 ppm Amide H 3.55-4.0 ppm Alpha H to amino acid 3.3-4.0 ppm Alpha H to oxygen From sample to structure 1D 1H spectrum 2D 1H-1H JRES 2D 1H-1H COSY 2D 1H-1H TOCSY 2D 1H-13C HSQC (HMQC) 2D 1H-13C HMBC 2D 1H-1H NOESY ? ? Noesypr1D CPMG Diffusion Weight 1D 1H NMR method Separate the s