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NMRPredict:

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  Proton NMR Prediction Overview

 

 

 

Parametrised functional groups

Professor Abraham has been parametrising functional groups in CHARGE for over 20 years. The process for parametrising is:

  • Each functional group is identified and treated separately
  • A range of compounds with fixed geometry is selected
  • 3-D structures are retrieved using ab initio or MM calculations
  • The 1H NMR data is retrieved and assigned
  • The relevant parameters are varied to reproduce the experimental data

Parametrised groups

The following groups have been parametrised and should give accurate predictions.
  • Alkanes
  • Ethers
  • Alkenes
  • Aldehydes
  • Alkynes
  • Ketones
  • Aromatics
  • Amides
  • Halocompounds
  • Esters
  • Nitriles
  • Sulphides
  • Nitro compounds
  • Alcohols
  • Amines
  • Heteroaromatics(inc 5 and 6 membered rings)
  • Unsaturated ketones
  • Halo-olifins
  • Sulphoxides
  • Sulphones

Non parametrised groups

The following groups have not yet been parametrised and predictions cannot be relied upon at all. NMRPredict will give a warning when any such groups are contained in a query molecule by marking the predicted atom in red.
  • 4 membered heterocyclic rings
  • Azo compounds
  • Silicon compounds
  • Phosphorus compounds
  • Charged compounds (salts, amino acids)