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NMRPredict Version 2

NMRPredict version 2 was released in November 2005 and enhanced in June 2006. It is a hugely significant upgrade. New features include:

  • A totally updated user interface with over 200 changes made to the software
  • More C13 NMR data - now over 131,000 records
  • An additional optional 131,000 C13 data avaiable from Chemical Concepts
  • 79,000 X-Nuclei data available as an option
  • A new "best" result from a C13 prediction. The HOSE code value if predicted at 4 or 5 shells, the Network value if predicted at 1 or 2 shells and either the HOSE or the Network value at 3 shells depending on hybridization
  • Unparametrised groups are now highlighted in a proton NMR prediction
  • "Equivalence" setting for proton NMR prediction. Mark atoms which you know are equivalent prior to prediction
  • Solvent selection for C13 NMR prediction. Select any combination of 26 solvent groups
  • Select DMSO rather than CDCL3 as the solvent in proton NMR prediction. All functional groups have been re-parametrised in DMSO!
  • 2D display after prediction - show HSQC, HMBC, COSY and NOESY display
  • Enter structures with ChemSketch as well as ISIS Draw and ChemDraw
  • Load an SD conformer set generated in another program
  • Advanced text and structure search
  • Advanced peak search
  • Import C13 prediction databases created in the ACD software in one simple routine
  • Select from any combination of the commercially supplied NMRPredict C13 NMR databases and databases built with the optional database building application. This applies both for prediction and search functions