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Details
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Type: 13C 150.0
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| Prediction 0 acd_lotusv7 | Prediction 1 hose_lotusv7 |
24
|
Q |
56.6 |
| 56.6 | 55.7 |
20
|
T |
62.1 |
| 62.1 | 62.1 |
17
|
S |
169.5 |
| 169.5 | 169.62 |
16
|
D |
119.8 |
| 119.8 | 111.0 |
15
|
S |
124.7 |
| 124.7 | 122.15 |
14
|
D |
124.6 |
| 124.7 | 123.77 |
13
|
D |
117.8 |
| 117.8 | 110.96 |
12
|
D |
80.5 |
| 80.5 | 80.0 |
10
|
S |
145.0 |
| 145.0 | 144.9 |
9
|
S |
149.0 |
| 149.0 | 145.0 |
7
|
D |
77.7 |
| 77.7 | 77.7 |
6
|
S |
129.3 |
| 129.3 | 126.7 |
5
|
D |
121.9 |
| 121.9 | 120.7 |
4
|
D |
116.4 |
| 116.4 | 115.4 |
3
|
S |
148.6 |
| 148.6 | 147.3 |
2
|
S |
149.4 |
| 149.4 | 147.8 |
1
|
D |
112.2 |
| 112.2 | 111.7 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 hose_lotusv7 |
24
|
Q |
56.6 |
| 56.6 | 55.7 |
20
|
T |
62.1 |
| 62.1 | 62.1 |
17
|
S |
169.5 |
| 169.5 | 169.62 |
16
|
D |
119.8 |
| 119.8 | 111.0 |
15
|
D |
124.7 |
| 124.7 | 122.15 |
14
|
D |
124.7 |
| 124.6 | 123.77 |
13
|
D |
117.8 |
| 117.8 | 110.96 |
12
|
D |
80.5 |
| 80.5 | 80.0 |
10
|
S |
145.0 |
| 145.0 | 144.9 |
9
|
S |
149.0 |
| 149.0 | 145.0 |
7
|
D |
77.7 |
| 77.7 | 77.7 |
6
|
S |
129.3 |
| 129.3 | 126.7 |
5
|
D |
121.9 |
| 121.9 | 120.7 |
4
|
D |
116.4 |
| 116.4 | 115.4 |
3
|
S |
148.6 |
| 148.6 | 147.3 |
2
|
S |
149.4 |
| 149.4 | 147.8 |
1
|
D |
112.2 |
| 112.2 | 111.7 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 acd_lotusv7 |
24
|
Q |
55.70 |
| 56.6 | 56.6 |
20
|
T |
62.10 |
| 62.1 | 62.1 |
17
|
S |
169.62 |
| 169.5 | 169.5 |
16
|
D |
111.00 |
| 119.8 | 119.8 |
15
|
S |
122.15 |
| 124.7 | 124.7 |
14
|
D |
123.77 |
| 124.6 | 124.7 |
13
|
D |
110.96 |
| 117.8 | 117.8 |
12
|
D |
80.00 |
| 80.5 | 80.5 |
10
|
S |
144.90 |
| 145.0 | 145.0 |
9
|
S |
145.00 |
| 149.0 | 149.0 |
7
|
D |
77.70 |
| 77.7 | 77.7 |
6
|
S |
126.70 |
| 129.3 | 129.3 |
5
|
D |
120.70 |
| 121.9 | 121.9 |
4
|
D |
115.40 |
| 116.4 | 116.4 |
3
|
S |
147.30 |
| 148.6 | 148.6 |
2
|
S |
147.80 |
| 149.4 | 149.4 |
1
|
D |
111.70 |
| 112.2 | 112.2 |
|
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