NMR 2

Question 1

NMR advantages: spin-spin coupling IV

Answer 1

• The lhs methyl function protons remains the expected signal we observed for methyl acetate, since they are isolated from adjacent rhs protons by the ester function

look at ppt

Question 2

Spin-spin coupling remember: n + 1 rule

Answer 2

• You are focusing on one group of magnetically equivalent H nuclei in a particular function group
• Imagine that you are sitting on the carbon atom involved
• All you need to do now is count the number of adjacent nuclei

look at ppt

Question 3

examples of chemical shifts

Answer 3

look at ppt

Question 4

Examples of H NMR spectra of organic compounds: chemical shift values, resonance intensities and splitting patterns

Answer 4

look at ppt

Question 5

H NMR specturm of iburpofen in deuterated organic solvent

Answer 5

look at ppt

Question 6

Research led teaching

Answer 6

look at ppt

Question 7

NMR spectral databases

Answer 7

Human Metabolome Database (HMDB)

Drugbank database

Question 8

HMDB

Answer 8

• Comprehensive, high quality and free online database of low molecular mass metabolites available in the human body
• Dedicated biomolecule database
• HMDB helps us with human biomolecule research, including the identification and characterization of human metabolites using NMR spectroscopic and MS analyses

Question 9

classes of data in HMDB

Answer 9

• Chemical and physiochemical data
• Clinical data
• Biochemistry
• Metabolic pathways featured
• Chemical/biochemical data included > 40,000 metabolite structures with detailed descriptions; 10,000 NMR and mass spectra

Question 10

Drugbank data base

Answer 10

• Unique bioinformatics and cheminformatics resource that combines detailed drug data with comprehensive drug target information
• Drugbank version 5.0.11 (just released) contains 10,970 drug entries including 2,390 approved small molecule drugs, 934 approved biotech (protein/peptide) drugs, 109 nutraceuticals and over 5,089 experimental drugs
• Additionally, it contains 4,898 non redundant protein (i.e. drug target/enzyme/transporter/carrier) sequences which are linked to the above drug entries
• ## Each drug card entry contains more than 200 data fields with half of the information being devoted to the drug/chemical data and the other half devoted to the drug target or protein