Table 2. Computed and Available Experimental 1H NMR Shifts for Folate.
atom no. | computed chemical shift (ppm) | experimental chemical shift (ppm) |
---|---|---|
H33 | 7.52 | 7.37 |
H34 | 7.39 | 7.37 |
H35 | 6.69 | 6.17 |
H36 | 6.51 | 6.17 |
H37 | 2.43 | 2.15 |
H38 | 2.07 | 2.05 |
H39 | 2.35 | 2.32 |
H40 | 2.57 | 2.32 |
H41 | 4.67 | 3.94 |
H42 | 4.66 | 3.94 |
H43 | 8.39 | 8.37 |
H44 | 4.34 | 4.27 |
H45 | 4.93 | |
H46 | 4.92 | |
H47 | 5.33 | |
H48 | 6.29 | |
H49 | 7.69 | |
H50 | 8.14 | |
H51 | 9.09 |