| Atom |
Chemical Shift (ppm) |
| Calculated |
Experimental |
| MPP |
CPP |
MPP |
CPP |
| C2 |
53.3 |
53.2 |
52.3 |
52.6 |
| C3 |
49.9 |
49.9 |
46.5 |
46.2 |
| C5 |
49.7 |
49.2 |
46.5 |
46.2 |
| C6 |
56.1 |
55.3 |
52.3 |
52.6 |
| C7 |
153.9 |
157.3 |
142.1 |
149.7 |
| C8 |
122.4 |
125.2 |
111.5 |
130.6 |
| C9 |
129.5 |
132.3 |
122.8 |
123.6 |
| C10 |
126.4 |
126.7 |
121.1 |
127.5 |
| C11 |
128.5 |
135.2 |
118.3 |
120.4 |
| C12 |
160.4 |
142.5 |
152.4 |
128.8 |
| C27 |
60.8 |
- |
55.4 |
- |
| H13 |
2.74 |
3.15 |
3.04 |
3.01 |
| H14 |
2.80 |
2.73 |
3.04 |
3.01 |
| H15 |
3.03 |
2.97 |
3.04 |
3.01 |
| H16 |
3.01 |
3.04 |
3.04 |
3.01 |
| H17 |
0.63 |
1.22 |
1.81 |
2.02 |
| H18 |
2.87 |
2.85 |
3.04 |
3.01 |
| H19 |
3.12 |
3.17 |
3.04 |
3.01 |
| H20 |
2.22 |
2.42 |
3.04 |
3.01 |
| H21 |
3.86 |
3.51 |
3.04 |
3.01 |
| H22 |
6.91 |
7.08 |
6.99 |
7.02 |
| H23 |
7.23 |
7.37 |
6.95 |
7.20 |
| H24 |
7.11 |
7.13 |
6.94 |
6.94 |
| H25 |
7.22 |
7.47 |
6.93 |
7.02 |
| H28 |
3.85 |
- |
3.85 |
- |
| H29 |
4.41 |
- |
3.85 |
- |
| H30 |
3.32 |
- |
3.85 |
- |
|
