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. 2021 Jan 28;7(1):e06044. doi: 10.1016/j.heliyon.2021.e06044

Table 3.

1H chemical shift in ppm (observed and calculated) of H-1, M-1, Br-1, Cl-1.

Experimental
Theoretical
H-1 M-1 Br-1 Cl-1 H-1 M-1 Br-1 Cl-1
H (8) 7.94 7.90 7.95 7.96 9.96 10.14 9.51 9.96
H (7) 7.80 7.74 7.79 7.81 9.70 9.33 9.46 8.94
H (6) 7.69 7.64 7.71 7.72 9.61 9.46 9.84 9.21
H (5) 7.91 7.84 7.94 7.95 9.61 9.90 10.02 10.23
R-(3) 5.56 2.10 - - 7.22 4.03 - -
NH 7.60 6.83 7.53 7.55 6.16 6.05 6.37 6.37
H(a) 2.76 3.14 3.25 3.28 3.72 3.26 4.33 4.36

3.2.