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Details
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Type: 13C Unreported Double click to get resizeable window!
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|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 dkfz spektren database | Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
S |
130.5 |
| 127.4 | 129.87 | 127.4 |
2
|
D |
130.2 |
| 129.1 | 130.13 | 129.1 |
3
|
D |
115.3 |
| 115.3 | 115.32 | 115.3 |
4
|
S |
152.6 |
| 155.4 | 154.38 | 155.4 |
5
|
D |
115.3 |
| 115.3 | 115.32 | 115.3 |
6
|
D |
130.2 |
| 129.1 | 130.13 | 129.1 |
|
Double click upper part to get resizeable window!
|
Type: 13C 23 Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0
| Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
S |
127.4 |
| 130.5 | 129.87 | 127.4 |
2
|
D |
129.1 |
| 130.2 | 130.13 | 129.1 |
3
|
D |
115.3 |
| 115.3 | 115.32 | 115.3 |
4
|
S |
155.4 |
| 152.6 | 154.38 | 155.4 |
5
|
D |
115.3 |
| 115.3 | 115.32 | 115.3 |
6
|
D |
129.1 |
| 130.2 | 130.13 | 129.1 |
7
|
Q |
20.1 |
| 20.45 | 20.1 |
|
Double click upper part to get resizeable window!
|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1
| Prediction 2 hose_lotusv7 |
1
|
S |
129.87 |
| 127.4 | 130.5 | 127.4 |
2
|
D |
130.13 |
| 129.1 | 130.2 | 129.1 |
3
|
D |
115.32 |
| 115.3 | 115.3 | 115.3 |
4
|
S |
154.38 |
| 155.4 | 152.6 | 155.4 |
5
|
D |
115.32 |
| 115.3 | 115.3 | 115.3 |
6
|
D |
130.13 |
| 129.1 | 130.2 | 129.1 |
7
|
Q |
20.45 |
| 20.1 | 20.1 |
|
Double click upper part to get resizeable window!
|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1
| Prediction 2 acd_lotusv7 |
1
|
S |
127.4 |
| 127.4 | 130.5 | 129.87 |
2
|
D |
129.1 |
| 129.1 | 130.2 | 130.13 |
3
|
D |
115.3 |
| 115.3 | 115.3 | 115.32 |
4
|
S |
155.4 |
| 155.4 | 152.6 | 154.38 |
5
|
D |
115.3 |
| 115.3 | 115.3 | 115.32 |
6
|
D |
129.1 |
| 129.1 | 130.2 | 130.13 |
7
|
Q |
20.1 |
| 20.1 | 20.45 |
|
Double click upper part to get resizeable window!
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Type: 1H Unreported Double click to get resizeable window!
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|
Atom |
Mult.(coupling const.) |
Meas. Shift |
2-H
|
|
7.028 |
3-H
|
|
6.731 |
5-H
|
|
|
6-H
|
|
|
7-H
|
|
2.267 |
8-H
|
|
5.100 |
|
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Report incorrect data
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| |
8.536 |
| 8.474 | 8.423 | 8.536 |
9-H
|
|
7.491 |
| 7.495 | 7.442 | 7.491 |
11-H
|
|
5.558 |
| 5.593 | 5.485 | 5.558 |
12-H
|
|
3.027 |
| 2.969 | 3.08 | 3.027 |
13-H
|
|
2.029, 1.127 |
| 2.07 | 2.029 |
14-H
|
|
1.739 |
| 1.73 | 1.74 | 1.739 |
15-H
|
|
2.212 |
| 2.206 | 2.234 | 2.212 |
16-H
|
|
2.736, 2.872 |
| 2.87 | 3.039 | 2.736 |
18-H
|
|
3.319, 2.736 |
| 2.84 | 3.45 | 2.736 |
19-H
|
|
1.469 |
| 1.74 | 1.469 |
20-H
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|
6.033 |
| 6.065 | 5.708 | 6.033 |
21-H
|
|
5.031 |
| 5.03 | 4.89 | 5.031 |
22-H
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|
|
| 5.45 | 5.38 |
25-H
|
|
3.847 |
| 3.788 | 3.877 | 3.847 |
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Double click upper part to get resizeable window!
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Type: 15N 40.5509 Double click to get resizeable window!
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Atom |
Mult.(coupling const.) |
Meas. Shift |
7
|
S |
300.20 |
17
|
S |
33.23 |
|
Double click upper part to get resizeable window!
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Type: 13C Unreported Double click to get resizeable window!
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|
Atom |
Mult.(coupling const.) |
Meas. Shift |
Intensity |
| expt-0
| expt-1 ocmainz inhouse-2 | expt-2 ocmainz inhouse-2 | Prediction 3 acd_lotusv7 | Prediction 4 hose_lotusv7 |
1
|
D |
101.6 |
0.629902 |
| 101.4 | 101.4 | 101.3 | 101.73 | 101.39 |
2
|
S |
157.8 |
0.615196 |
| 157.4 | 157.4 | 157.3 | 157.39 | 157.42 |
3
|
D |
121.4 |
0.789216 |
| 118.3 | 118.3 | 118.3 | 121.29 | 118.76 |
4
|
D |
131.2 |
0.620098 |
| 130.9 | 130.9 | 130.9 | 131.12 | 130.94 |
5
|
S |
144.0 |
0.428922 |
| 143.7 | 143.7 | 143.6 | 144.1 | 143.7 |
6
|
S |
126.7 |
0.566176 |
| 125.4 | 126.4 | 126.3 | 127.01 | 126.25 |
8
|
D |
147.3 |
0.517157 |
| 148.3 | 147.0 | 147.1 | 147.27 | 147.55 |
9
|
D |
118.6 |
0.708333 |
| 121.1 | 121.1 | 121.1 | 118.77 | 120.76 |
10
|
S |
148.5 |
0.536765 |
| 147.0 | 148.3 | 148.2 | 147.04 | 147.97 |
11
|
D |
71.5 |
0.419118 |
| 71.5 | 71.5 | 71.5 | 71.03 | 71.5 |
12
|
D |
60.1 |
0.803922 |
| 59.9 | 59.9 | 59.6 | 60.51 | 60.2 |
13
|
T |
27.6 |
0.617647 |
| 21.4 | 21.4 | 20.8 | 24.7 | 21.2 |
14
|
D |
27.9 |
1.0 |
| 27.7 | 27.7 | 28.1 | 27.68 | 27.82 |
15
|
D |
39.9 |
0.551471 |
| 39.8 | 39.8 | 40.0 | 39.55 | 39.8 |
16
|
T |
56.9 |
0.580882 |
| 56.9 | 56.9 | 49.9 | 53.38 | 56.8 |
18
|
T |
43.3 |
0.693627 |
| 43.0 | 43.0 | 49.4 | 44.46 | 43.0 |
19
|
T |
21.4 |
0.676471 |
| 27.5 | 27.5 | 26.2 | 24.82 | 27.5 |
20
|
D |
141.7 |
0.602941 |
| 141.7 | 141.7 | 140.5 | 140.89 | 141.43 |
21
|
T |
114.5 |
0.526961 |
| 114.1 | 114.1 | 114.2 | 114.34 | 114.18 |
25
|
Q |
55.8 |
0.52451 |
| 56.4 | 55.4 | 55.3 | 55.43 | 55.68 |
|
Double click upper part to get resizeable window!
|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1
| expt-2 ocmainz inhouse-2 | expt-3 ocmainz inhouse-2 | Prediction 4 hose_lotusv7 |
1
|
D |
101.73 |
| 101.6 | 101.4 | 101.4 | 101.3 | 101.39 |
2
|
S |
157.39 |
| 157.8 | 157.4 | 157.4 | 157.3 | 157.42 |
3
|
D |
121.29 |
| 121.4 | 118.3 | 118.3 | 118.3 | 118.76 |
4
|
D |
131.12 |
| 131.2 | 130.9 | 130.9 | 130.9 | 130.94 |
5
|
S |
144.10 |
| 144.0 | 143.7 | 143.7 | 143.6 | 143.7 |
6
|
S |
127.01 |
| 126.7 | 125.4 | 126.4 | 126.3 | 126.25 |
8
|
D |
147.27 |
| 147.3 | 148.3 | 147.0 | 147.1 | 147.55 |
9
|
D |
118.77 |
| 118.6 | 121.1 | 121.1 | 121.1 | 120.76 |
10
|
S |
147.04 |
| 148.5 | 147.0 | 148.3 | 148.2 | 147.97 |
11
|
D |
71.03 |
| 71.5 | 71.5 | 71.5 | 71.5 | 71.5 |
12
|
D |
60.51 |
| 60.1 | 59.9 | 59.9 | 59.6 | 60.2 |
13
|
T |
24.70 |
| 27.6 | 21.4 | 21.4 | 20.8 | 21.2 |
14
|
D |
27.68 |
| 27.9 | 27.7 | 27.7 | 28.1 | 27.82 |
15
|
D |
39.55 |
| 39.9 | 39.8 | 39.8 | 40.0 | 39.8 |
16
|
T |
53.38 |
| 56.9 | 56.9 | 56.9 | 49.9 | 56.8 |
18
|
T |
44.46 |
| 43.3 | 43.0 | 43.0 | 49.4 | 43.0 |
19
|
T |
24.82 |
| 21.4 | 27.5 | 27.5 | 26.2 | 27.5 |
20
|
D |
140.89 |
| 141.7 | 141.7 | 141.7 | 140.5 | 141.43 |
21
|
T |
114.34 |
| 114.5 | 114.1 | 114.1 | 114.2 | 114.18 |
25
|
Q |
55.43 |
| 55.8 | 56.4 | 55.4 | 55.3 | 55.68 |
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Double click upper part to get resizeable window!
|
13C Spectrum | 70182866
Rating: 10 |
Type | 13C |
Prediction conditions
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Program | HOSE code using nmrshiftdb2 data |
Literature |
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Additional comments | SMILES_ID: Q27166273_250604; multplicities generated from proton count |
Additional information |
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Spectrum categories | hose_lotusv7 |
Report incorrect data
Copy molecule link
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