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This molecule with some stereoconfiguration:
Type: 13C 125 Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
Intensity |
| Prediction 0 hose_lotusv7 |
1
|
D |
48.20 |
0.89 |
| 48.2 |
2
|
D |
60.29 |
0.88 |
| 60.29 |
3
|
D |
31.50 |
0.84 |
| 31.51 |
4
|
D |
77.77 |
0.87 |
| 77.58 |
5
|
S |
51.97 |
0.5 |
| 51.97 |
6
|
T |
26.68 |
0.84 |
| 26.68 |
7
|
S |
139.80 |
0.45 |
| 140.68 |
8
|
T |
42.35 |
0.92 |
| 42.35 |
9
|
T |
64.55 |
0.85 |
| 64.53 |
10
|
D |
60.03 |
0.87 |
| 60.03 |
11
|
T |
42.29 |
0.88 |
| 42.29 |
12
|
S |
123.01 |
0.44 |
| 123.01 |
13
|
S |
135.99 |
0.34 |
| 135.99 |
14
|
S |
168.89 |
0.42 |
| 168.89 |
15
|
D |
128.07 |
0.8 |
| 127.47 |
16
|
T |
52.66 |
0.9 |
| 52.02 |
17
|
T |
50.18 |
0.88 |
| 50.18 |
18
|
D |
105.56 |
0.95 |
| 105.56 |
19
|
D |
101.07 |
1.0 |
| 101.07 |
20
|
S |
146.32 |
0.32 |
| 146.32 |
21
|
S |
149.38 |
0.35 |
| 149.38 |
22
|
Q |
56.50 |
0.86 |
| 56.5 |
23
|
Q |
56.21 |
0.82 |
| 56.3 |
|
Double click upper part to get resizeable window!
|
1H Spectrum | 20090327
Rating: 10 |
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
|
1
|
D |
48.20 |
| 48.2 |
2
|
D |
60.29 |
| 60.29 |
3
|
D |
31.51 |
| 31.5 |
4
|
D |
77.58 |
| 77.77 |
5
|
S |
51.97 |
| 51.97 |
6
|
T |
26.68 |
| 26.68 |
7
|
S |
140.68 |
| 139.8 |
8
|
T |
42.35 |
| 42.35 |
9
|
T |
64.53 |
| 64.55 |
10
|
D |
60.03 |
| 60.03 |
11
|
T |
42.29 |
| 42.29 |
12
|
S |
123.01 |
| 123.01 |
13
|
S |
135.99 |
| 135.99 |
14
|
S |
168.89 |
| 168.89 |
15
|
D |
127.47 |
| 128.07 |
16
|
T |
52.02 |
| 52.66 |
17
|
T |
50.18 |
| 50.18 |
18
|
D |
105.56 |
| 105.56 |
19
|
D |
101.07 |
| 101.07 |
20
|
S |
146.32 |
| 146.32 |
21
|
S |
149.38 |
| 149.38 |
22
|
Q |
56.50 |
| 56.5 |
23
|
Q |
56.30 |
| 56.21 |
|
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|
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