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Observation of untoward 3 Jcc correlations in 1,1-ADEQUATE spectra of pyrimidine analogs: Avoiding potential
Hai-Young Kim1, Josep Saurí1, Ryan D Cohen2
1Structure Elucidation Group, Process and Analytical Research and Development, Merck & Co., Inc., 33 Avenue Louis Pasteur, Boston, MA, 02115, USA.
Abstract:
Recently, it has been reported that large n JCC correlations can sometimes be observed in 1,1-ADEQUATE spectra with significant intensity, which opens the possibility of structural misassignment. In this work, we have focused on pyrimidine-based compounds, which exhibit multiple bond correlations in the 1,1-ADEQUATE experiment as a consequence of 3 JCC coupling constants greater than 10 Hz. Results are supported by both the experimental measurement of 3 JCC coupling constants in question using J-modulated-ADEQUATE and density functional theory calculations.
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