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The possibility of a hydrogen bond with the second heterocyclic carbonyl group was discarded on the basis of the conformational analysis of 2 a, b.
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40
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79959664292
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The line-shape simulation was performed by using the gNMR v4.1.0 program.
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The line-shape simulation was performed by using the gNMR v4.1.0 program.
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41
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79959635251
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note
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Free-energy calculations in solution were also performed by running single-point energy determinations by using the standard Poisson-Boltzmann solver included in Jaguar (not reported), although the results did not correlate with the experimental data; clearly, a more accurate solvation treatment, or even calculations with an explicit solvent, would be required to obtain more reliable results, but this was beyond the scope of this study.
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