Fig. 2. Plot of RMSD between calculated ¹H and ¹³C isotropic shifts for the 17 structure pairs with OH differences that were unresolved after DFT structural relaxation. The grey region contains structures that are not expected to be distinguishable using either ¹H or ¹³C NMR experiments, while data in other regions are expected to be distinguishable using ¹H and/or ¹³C NMR experiments. The horizontal line at 0.5 ppm and the vertical line at 2.3 ppm are based on literature NMR metrics with a 1σ confidence in distinction. Red squares highlight the SANYIP (top right), IPRPOL (bottom left), and EDENEH (bottom right) pairs considered further below. Raw data for this plot are in Table S8 of the ESI.‡.