NMR and structural NMR databases

Question 1

l.h.s methyl function protons

Answer 1

remain the expected signal we observed for methyl acetate, since they are isolated from adjacent protons by the ester function

Question 2

see pp for

Answer 2

multiples and pascals triangle

Question 3

spin spin coupling

Answer 3

n+1 rule

focus on one group of magnetically-equivalent 1H nuclei in a particular functional group

Question 4

see pp for

Answer 4

multiplet examples

Question 5

see pp for

Answer 5

examples of NMR spectra

Question 6

name 2 structural NMR databases

Answer 6

human metabolome database

drugbank database

Question 7

human metabolome database

Answer 7

• 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 characterisation of human metabolites using NMR spectroscopic and MS analyses

Question 8

class of data available in human metabolome database

Answer 8

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

Question 9

drug bank database

Answer 9

• Unique bioinformatics and cheminformatics resource that combines detailed drug data with comprehensive drug target information
• Drugbank version 5.0.11 contains 10,970 drug entries
• Each DrugCard entry contains more than 200 data fields with half of the information being devoted to drug/chemical data, and the other half devoted to drug target or protein data