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Details
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Type: 13C Unreported
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| Prediction 0 acd_lotusv7 | Prediction 1 hose_lotusv7 |
1
|
D |
102.3 |
| 102.3 | 102.3 |
2
|
S |
168.1 |
| 168.1 | 168.1 |
3
|
D |
111.6 |
| 111.6 | 111.6 |
4
|
D |
129.3 |
| 129.3 | 129.3 |
5
|
S |
113.8 |
| 113.8 | 113.8 |
6
|
S |
164.6 |
| 164.6 | 164.6 |
7
|
S |
194.5 |
| 194.5 | 194.5 |
8
|
D |
74.7 |
| 74.7 | 74.7 |
9
|
D |
85.5 |
| 85.5 | 85.5 |
10
|
S |
129.1 |
| 129.1 | 129.1 |
11
|
D |
130.3 |
| 130.3 | 130.3 |
12
|
D |
114.8 |
| 114.8 | 114.8 |
13
|
S |
161.5 |
| 161.5 | 160.85 |
14
|
D |
114.8 |
| 114.8 | 114.8 |
15
|
D |
130.3 |
| 130.3 | 130.3 |
16
|
Q |
56.0 |
| 56.0 | 55.54 |
17
|
Q |
56.1 |
| 56.1 | 56.57 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 hose_lotusv7 |
1
|
D |
102.3 |
| 102.3 | 102.3 |
2
|
S |
168.1 |
| 168.1 | 168.1 |
3
|
D |
111.6 |
| 111.6 | 111.6 |
4
|
D |
129.3 |
| 129.3 | 129.3 |
5
|
S |
113.8 |
| 113.8 | 113.8 |
6
|
S |
164.6 |
| 164.6 | 164.6 |
7
|
S |
194.5 |
| 194.5 | 194.5 |
8
|
D |
74.7 |
| 74.7 | 74.7 |
9
|
D |
85.5 |
| 85.5 | 85.5 |
10
|
S |
129.1 |
| 129.1 | 129.1 |
11
|
D |
130.3 |
| 130.3 | 130.3 |
12
|
D |
114.8 |
| 114.8 | 114.8 |
13
|
S |
161.5 |
| 161.5 | 160.85 |
14
|
D |
114.8 |
| 114.8 | 114.8 |
15
|
D |
130.3 |
| 130.3 | 130.3 |
16
|
Q |
56.0 |
| 56.0 | 55.54 |
17
|
Q |
56.1 |
| 56.1 | 56.57 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 acd_lotusv7 |
1
|
D |
102.30 |
| 102.3 | 102.3 |
2
|
S |
168.10 |
| 168.1 | 168.1 |
3
|
D |
111.60 |
| 111.6 | 111.6 |
4
|
D |
129.30 |
| 129.3 | 129.3 |
5
|
S |
113.80 |
| 113.8 | 113.8 |
6
|
S |
164.60 |
| 164.6 | 164.6 |
7
|
S |
194.50 |
| 194.5 | 194.5 |
8
|
D |
74.70 |
| 74.7 | 74.7 |
9
|
D |
85.50 |
| 85.5 | 85.5 |
10
|
S |
129.10 |
| 129.1 | 129.1 |
11
|
D |
130.30 |
| 130.3 | 130.3 |
12
|
D |
114.80 |
| 114.8 | 114.8 |
13
|
S |
160.85 |
| 161.5 | 161.5 |
14
|
D |
114.80 |
| 114.8 | 114.8 |
15
|
D |
130.30 |
| 130.3 | 130.3 |
16
|
Q |
55.54 |
| 56.0 | 56.0 |
17
|
Q |
56.57 |
| 56.1 | 56.1 |
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