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   CP3 calculation

How do I calculate CP3?

CP3 is a parameter which helps to assign structure and stereochemistry by comparing experimental and calculated NMR spectra.

The calculation of CP3 is a three step process:

  1. Enter data (separated by commas in each line)
  2. Assign resonances (optional - the program will try to do this for you)
  3. Calculate CP3
The program calculates which calculated spectrum is most likely to correspond to each experimental spectrum and gives a measure of its confidence in its conclusion.
Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation
S. G. Smith and J. M. Goodman J. Org. Chem. 2009, asap
DOI: 10.1021/jo900408d

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