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In a previous post we noted the increasing importance of biologics as therapeutic agents, with 37% of the drugs approved by the FDA in 2017 being biologic entities. A recent article in Chemical & ...
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. Click here to update your profile.
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