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    • NMR Coupling Constant Prediction: J-values with chemical shifts

    • Presenter: Jesse Gordon , Company: PerkinElmer Informatics
    • Duration: 4 min
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  • ChemDraw's 1H NMR prediction includes coupling constants as well as chemical shifts. This video demonstrates the methodology and how to visually confirm the numeric predictions. The steps include:

    • ChemDraw's ChemNMR prediction is found on the Structure menu > "Predict 1H-NMR Shifts"
    • For a disubstituted ethylene, ChemNMR predicts two doublets, with J-value of 10.9 Hz.
    • The J-value is difficult to visually confirm at the default field strength of 300 MHz, but can be visually estimated by changing the field strength to 100 MHz.
    • For propanol, ChemNMR predicts a more complicated NMR spectrum with a singlet, two triplets, and a sextet.
    • The sextet includes two slightly different J-values with two different coupling partners.
    • The coupling partners can be identified via Right-click > Atom > Show Atom Number.
    • At 100 MHz field strength, the two distinct J-values can be confirmed by measurement by eye.

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      • NMR predictions at 100 MHz and 300 MHz

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