TABLE 2

1H NMR chemical shift assignments for MRX-I, MRX445-1, MRX445-2, and MRX413

NMR spectra are shown in Supplemental Figs. 2–5.

ProtonsChemical Shift for
MRX-I 
Embedded ImageMRX445-1
Embedded ImageMRX445-2
Embedded ImageMRX413
Embedded Image
ppm
15.07, d (J = 7.8 Hz)3.14, t (J = 5.7 Hz, 2H)2.34, dd J = 15.2, 5.4 Hz; 2.27, dd, J = 15.2, 7.8 Hz5.26, d, J = 7.7 Hz
27.48, d (J = 7.8 Hz)3.20-3.50, m (6H)7.44, d, J = 7.7 Hz
33.88, m3.20-3.50, m (6H)3.70, m3.97, t, J = 7.5 Hz
42.51, t (J = 7.4 Hz, 2H)2.33, t (J = 6.4 Hz, 2H)1.67, m; 1.55, m2.45, t, J = 7.6 Hz, 2H
53.92, m
97.56, m7.26, m7.18, m7.51, m
134.95, m4.88, br s4.88, m5.02, m
143.88, m; 4.18, t (J = 8.6 Hz)4.08, t (J = 8.5 Hz); 3.77, dd (J = 7.8, 6.7 Hz)3.92, m; 4.02, t (J = 8.6 Hz)4.27, t, J = 8.9 Hz; 3.93, t, J = 6.9 Hz
153.48, t (J = 5.4 Hz, 2H)3.20–3.50, m (6H)3.44, m3.81, dd, J = 14.9, 3.4 Hz; 3.72, dd, J = 14.9, 6.9 Hz
176.02, d (J = 1.8 Hz)5.99, m6.02, d (J = 1.2 Hz)2.72, t, J = 5.9 Hz
188.41, d (J = 1.8 Hz)8.37, br s8.41, d (J = 1.2 Hz)3.88, dd, J = 5.8, 1.5 Hz, 2H
NH6.59, t (J = 6.0 Hz)6.54, br t (J = 5.5 Hz)6.59, t (J = 5.9 Hz); 5.61, br s