NMRPredict:
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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
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