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Details
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Type: 13C Unreported
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|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 dkfz spektren database | expt-1 ocmainz inhouse database | Prediction 2 acd_lotusv7 | Prediction 3 hose_lotusv7 |
1
|
S |
129.2 |
| 129.4 | 129.8 | 129.61 | 129.47 |
2
|
D |
131.4 |
| 131.6 | 131.2 | 131.23 | 131.38 |
3
|
D |
115.7 |
| 115.9 | 115.5 | 115.59 | 115.68 |
4
|
S |
161.9 |
| 162.6 | 161.0 | 162.64 | 161.76 |
5
|
D |
115.7 |
| 115.9 | 115.5 | 115.59 | 115.68 |
6
|
D |
131.4 |
| 131.6 | 131.2 | 131.23 | 131.38 |
7
|
S |
199.3 |
| 199.7 | 198.2 | 197.5 | 199.01 |
8
|
Q |
26.3 |
| 26.2 | 26.3 | 25.97 | 26.07 |
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|
Type: 13C 75
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 dkfz spektren database | expt-1 ocmainz inhouse-2 | Prediction 2 acd_lotusv7 | Prediction 3 hose_lotusv7 |
1
|
S |
129.8 |
| 129.4 | 129.2 | 129.61 | 129.47 |
2
|
D |
131.2 |
| 131.6 | 131.4 | 131.23 | 131.38 |
3
|
D |
115.5 |
| 115.9 | 115.7 | 115.59 | 115.68 |
4
|
S |
161.0 |
| 162.6 | 161.9 | 162.64 | 161.76 |
5
|
D |
115.5 |
| 115.9 | 115.7 | 115.59 | 115.68 |
6
|
D |
131.2 |
| 131.6 | 131.4 | 131.23 | 131.38 |
7
|
S |
198.2 |
| 199.7 | 199.3 | 197.5 | 199.01 |
8
|
Q |
26.3 |
| 26.2 | 26.3 | 25.97 | 26.07 |
|
|
Type: 13C 23
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 ocmainz inhouse database | expt-1 ocmainz inhouse-2 | Prediction 2 acd_lotusv7 | Prediction 3 hose_lotusv7 |
1
|
S |
129.4 |
| 129.8 | 129.2 | 129.61 | 129.47 |
2
|
D |
131.6 |
| 131.2 | 131.4 | 131.23 | 131.38 |
3
|
D |
115.9 |
| 115.5 | 115.7 | 115.59 | 115.68 |
4
|
S |
162.6 |
| 161.0 | 161.9 | 162.64 | 161.76 |
5
|
D |
115.9 |
| 115.5 | 115.7 | 115.59 | 115.68 |
6
|
D |
131.6 |
| 131.2 | 131.4 | 131.23 | 131.38 |
7
|
S |
199.7 |
| 198.2 | 199.3 | 197.5 | 199.01 |
8
|
Q |
26.2 |
| 26.3 | 26.3 | 25.97 | 26.07 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1 ocmainz inhouse database | expt-2 ocmainz inhouse-2 | Prediction 3 hose_lotusv7 |
1
|
S |
129.61 |
| 129.4 | 129.8 | 129.2 | 129.47 |
2
|
D |
131.23 |
| 131.6 | 131.2 | 131.4 | 131.38 |
3
|
D |
115.59 |
| 115.9 | 115.5 | 115.7 | 115.68 |
4
|
S |
162.64 |
| 162.6 | 161.0 | 161.9 | 161.76 |
5
|
D |
115.59 |
| 115.9 | 115.5 | 115.7 | 115.68 |
6
|
D |
131.23 |
| 131.6 | 131.2 | 131.4 | 131.38 |
7
|
S |
197.50 |
| 199.7 | 198.2 | 199.3 | 199.01 |
8
|
Q |
25.97 |
| 26.2 | 26.3 | 26.3 | 26.07 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1 ocmainz inhouse database | expt-2 ocmainz inhouse-2 | Prediction 3 acd_lotusv7 |
1
|
S |
129.47 |
| 129.4 | 129.8 | 129.2 | 129.61 |
2
|
D |
131.38 |
| 131.6 | 131.2 | 131.4 | 131.23 |
3
|
D |
115.68 |
| 115.9 | 115.5 | 115.7 | 115.59 |
4
|
S |
161.76 |
| 162.6 | 161.0 | 161.9 | 162.64 |
5
|
D |
115.68 |
| 115.9 | 115.5 | 115.7 | 115.59 |
6
|
D |
131.38 |
| 131.6 | 131.2 | 131.4 | 131.23 |
7
|
S |
199.01 |
| 199.7 | 198.2 | 199.3 | 197.5 |
8
|
Q |
26.07 |
| 26.2 | 26.3 | 26.3 | 25.97 |
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