| Atom position |
Solvent-DMSO |
Shift (ppm) |
| B3LYP/6-311+G(d,p) (ppm) |
B3LYP/6-311+G(2d,p) GIAO (ppm) |
| C1 |
11.04 |
188.94 |
177.9 |
| C2 |
40.02 |
159.95 |
119.93 |
| C3 |
44.60 |
155.38 |
110.78 |
| C4 |
35.61 |
164.36 |
128.75 |
| C5 |
45.30 |
154.68 |
109.38 |
| C6 |
38.84 |
161.13 |
122.29 |
| N9 |
142.52 |
400.92 |
258.4 |
| N12 |
143.74 |
402.14 |
258.4 |
| N15 |
144.99 |
403.39 |
258.4 |
| O10 |
358.20 |
678.20 |
320 |
| O11 |
419.78 |
739.78 |
320 |
| O13 |
354.19 |
674.19 |
320 |
| O14 |
354.47 |
674.47 |
320 |
| O16 |
385.78 |
695.88 |
310.1 |
| O17 |
331.81 |
651.81 |
320 |
| O18 |
171.58 |
148.42 |
23.16 |
| H7 |
22.59 |
9.29 |
13.3 |
| H8 |
22.70 |
9.18 |
13.52 |
| H19 |
22.03 |
8.84 |
13.19 |
|
