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Details
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Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
18
|
Q |
22.6 |
| 22.8 | 22.6 | 22.8 |
17
|
Q |
22.6 |
| 22.8 | 22.6 | 22.8 |
16
|
D |
28.2 |
| 28.1 | 27.9 | 28.1 |
15
|
T |
38.5 |
| 39.1 | 39.0 | 39.1 |
14
|
T |
27.3 |
| 27.4 | 27.2 | 27.4 |
13
|
T |
26.0 |
| 29.8 | 29.6 | 29.8 |
12
|
T |
29.5 |
| 29.5 | 29.4 | 29.5 |
11
|
T |
25.4 |
| 26.0 | 25.8 | 26.0 |
10
|
T |
37.1 |
| 37.0 | 36.8 | 37.0 |
9
|
S |
173.2 |
| 173.2 | 173.1 | 173.2 |
8
|
T |
43.7 |
| 43.7 | 43.6 | 43.63 |
7
|
Q |
55.9 |
| 56.1 | 56.0 | 56.03 |
6
|
S |
130.5 |
| 130.5 | 130.4 | 130.3 |
5
|
D |
111.1 |
| 110.9 | 110.7 | 110.77 |
4
|
S |
147.0 |
| 146.9 | 146.7 | 146.77 |
3
|
S |
145.5 |
| 145.3 | 145.1 | 145.23 |
2
|
D |
114.7 |
| 114.5 | 114.4 | 114.43 |
1
|
D |
120.9 |
| 121.0 | 120.8 | 120.87 |
|
|
Type: 13C 100.0
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| Prediction 0
| Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
18
|
Q |
22.8 |
| 22.6 | 22.6 | 22.8 |
17
|
Q |
22.8 |
| 22.6 | 22.6 | 22.8 |
16
|
D |
28.1 |
| 28.2 | 27.9 | 28.1 |
15
|
T |
39.1 |
| 38.5 | 39.0 | 39.1 |
14
|
T |
27.4 |
| 27.3 | 27.2 | 27.4 |
13
|
T |
29.8 |
| 26.0 | 29.6 | 29.8 |
12
|
T |
29.5 |
| 29.5 | 29.4 | 29.5 |
11
|
T |
26.0 |
| 25.4 | 25.8 | 26.0 |
10
|
T |
37.0 |
| 37.1 | 36.8 | 37.0 |
9
|
S |
173.2 |
| 173.2 | 173.1 | 173.2 |
8
|
T |
43.7 |
| 43.7 | 43.6 | 43.63 |
7
|
Q |
56.1 |
| 55.9 | 56.0 | 56.03 |
6
|
S |
130.5 |
| 130.5 | 130.4 | 130.3 |
5
|
D |
110.9 |
| 111.1 | 110.7 | 110.77 |
4
|
S |
146.9 |
| 147.0 | 146.7 | 146.77 |
3
|
S |
145.3 |
| 145.5 | 145.1 | 145.23 |
2
|
D |
114.5 |
| 114.7 | 114.4 | 114.43 |
1
|
D |
121.0 |
| 120.9 | 120.8 | 120.87 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1
| Prediction 2 hose_lotusv7 |
18
|
Q |
22.6 |
| 22.8 | 22.6 | 22.8 |
17
|
Q |
22.6 |
| 22.8 | 22.6 | 22.8 |
16
|
D |
27.9 |
| 28.1 | 28.2 | 28.1 |
15
|
T |
39.0 |
| 39.1 | 38.5 | 39.1 |
14
|
T |
27.2 |
| 27.4 | 27.3 | 27.4 |
13
|
T |
29.6 |
| 29.8 | 26.0 | 29.8 |
12
|
T |
29.4 |
| 29.5 | 29.5 | 29.5 |
11
|
T |
25.8 |
| 26.0 | 25.4 | 26.0 |
10
|
T |
36.8 |
| 37.0 | 37.1 | 37.0 |
9
|
S |
173.1 |
| 173.2 | 173.2 | 173.2 |
8
|
T |
43.6 |
| 43.7 | 43.7 | 43.63 |
7
|
Q |
56.0 |
| 56.1 | 55.9 | 56.03 |
6
|
S |
130.4 |
| 130.5 | 130.5 | 130.3 |
5
|
D |
110.7 |
| 110.9 | 111.1 | 110.77 |
4
|
S |
146.7 |
| 146.9 | 147.0 | 146.77 |
3
|
S |
145.1 |
| 145.3 | 145.5 | 145.23 |
2
|
D |
114.4 |
| 114.5 | 114.7 | 114.43 |
1
|
D |
120.8 |
| 121.0 | 120.9 | 120.87 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1
| Prediction 2 acd_lotusv7 |
18
|
Q |
22.80 |
| 22.8 | 22.6 | 22.6 |
17
|
Q |
22.80 |
| 22.8 | 22.6 | 22.6 |
16
|
D |
28.10 |
| 28.1 | 28.2 | 27.9 |
15
|
T |
39.10 |
| 39.1 | 38.5 | 39.0 |
14
|
T |
27.40 |
| 27.4 | 27.3 | 27.2 |
13
|
T |
29.80 |
| 29.8 | 26.0 | 29.6 |
12
|
T |
29.50 |
| 29.5 | 29.5 | 29.4 |
11
|
T |
26.00 |
| 26.0 | 25.4 | 25.8 |
10
|
T |
37.00 |
| 37.0 | 37.1 | 36.8 |
9
|
S |
173.20 |
| 173.2 | 173.2 | 173.1 |
8
|
T |
43.63 |
| 43.7 | 43.7 | 43.6 |
7
|
Q |
56.03 |
| 56.1 | 55.9 | 56.0 |
6
|
S |
130.30 |
| 130.5 | 130.5 | 130.4 |
5
|
D |
110.77 |
| 110.9 | 111.1 | 110.7 |
4
|
S |
146.77 |
| 146.9 | 147.0 | 146.7 |
3
|
S |
145.23 |
| 145.3 | 145.5 | 145.1 |
2
|
D |
114.43 |
| 114.5 | 114.7 | 114.4 |
1
|
D |
120.87 |
| 121.0 | 120.9 | 120.8 |
|
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