From: Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations
Experimental shift (ppm)
Calculated shift (ppm)
Isomer A
Isomer B
Isomer C
5.23
4.97
4.21
4.43
7.02
6.99
8.34
7.34
7.15
7.22
6.89
8.14
7.75
7.71
7.43
7.82
8.23
8.35
8.46
10.58
9.38
–
10.16
12.59
11.71