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Details
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Type: 13C 
|
|
Atom
No.
|
Mult.(coupling const.) |
Meas.
Shift |
| expt-0
dkfz spektren database | expt-1
ocmainz inhouse-2 | expt-2
ocmainz inhouse-2 |
|---|
| 1
|
D |
101.4 |
| 101.6 | 101.4 | 101.3 |
| 2
|
S |
157.4 |
| 157.8 | 157.4 | 157.3 |
| 3
|
D |
118.3 |
| 121.4 | 118.3 | 118.3 |
| 4
|
D |
130.9 |
| 131.2 | 130.9 | 130.9 |
| 5
|
S |
143.7 |
| 144.0 | 143.7 | 143.6 |
| 6
|
S |
125.4 |
| 126.7 | 126.4 | 126.3 |
| 8
|
D |
148.3 |
| 147.3 | 147.0 | 147.1 |
| 9
|
D |
121.1 |
| 118.6 | 121.1 | 121.1 |
| 10
|
S |
147.0 |
| 148.5 | 148.3 | 148.2 |
| 11
|
D |
71.5 |
| 71.5 | 71.5 | 71.5 |
| 12
|
D |
59.9 |
| 60.1 | 59.9 | 59.6 |
| 13
|
T |
21.4 |
| 27.6 | 21.4 | 20.8 |
| 14
|
D |
27.7 |
| 27.9 | 27.7 | 28.1 |
| 15
|
D |
39.8 |
| 39.9 | 39.8 | 40.0 |
| 16
|
T |
56.9 |
| 56.9 | 56.9 | 49.9 |
| 18
|
T |
43.0 |
| 43.3 | 43.0 | 49.4 |
| 19
|
T |
27.5 |
| 21.4 | 27.5 | 26.2 |
| 20
|
D |
141.7 |
| 141.7 | 141.7 | 140.5 |
| 21
|
T |
114.1 |
| 114.5 | 114.1 | 114.2 |
| 25
|
Q |
56.4 |
| 55.8 | 55.4 | 55.3 |
|
|
Type: 13C
|
|
Atom
No.
|
Mult.(coupling const.) |
Meas.
Shift |
| expt-0
dkfz spektren database | expt-1
| expt-2
ocmainz inhouse-2 |
|---|
| 1
|
D |
101.4 |
| 101.6 | 101.4 | 101.3 |
| 2
|
S |
157.4 |
| 157.8 | 157.4 | 157.3 |
| 3
|
D |
118.3 |
| 121.4 | 118.3 | 118.3 |
| 4
|
D |
130.9 |
| 131.2 | 130.9 | 130.9 |
| 5
|
S |
143.7 |
| 144.0 | 143.7 | 143.6 |
| 6
|
S |
126.4 |
| 126.7 | 125.4 | 126.3 |
| 8
|
D |
147.0 |
| 147.3 | 148.3 | 147.1 |
| 9
|
D |
121.1 |
| 118.6 | 121.1 | 121.1 |
| 10
|
S |
148.3 |
| 148.5 | 147.0 | 148.2 |
| 11
|
D |
71.5 |
| 71.5 | 71.5 | 71.5 |
| 12
|
D |
59.9 |
| 60.1 | 59.9 | 59.6 |
| 13
|
T |
21.4 |
| 27.6 | 21.4 | 20.8 |
| 14
|
D |
27.7 |
| 27.9 | 27.7 | 28.1 |
| 15
|
D |
39.8 |
| 39.9 | 39.8 | 40.0 |
| 16
|
T |
56.9 |
| 56.9 | 56.9 | 49.9 |
| 18
|
T |
43.0 |
| 43.3 | 43.0 | 49.4 |
| 19
|
T |
27.5 |
| 21.4 | 27.5 | 26.2 |
| 20
|
D |
141.7 |
| 141.7 | 141.7 | 140.5 |
| 21
|
T |
114.1 |
| 114.5 | 114.1 | 114.2 |
| 25
|
Q |
55.4 |
| 55.8 | 56.4 | 55.3 |
|
|
Type: 13C
|
|
Atom
No.
|
Mult.(coupling const.) |
Meas.
Shift |
| expt-0
dkfz spektren database | expt-1
| expt-2
ocmainz inhouse-2 |
|---|
| 1
|
D |
101.3 |
| 101.6 | 101.4 | 101.4 |
| 2
|
S |
157.3 |
| 157.8 | 157.4 | 157.4 |
| 3
|
D |
118.3 |
| 121.4 | 118.3 | 118.3 |
| 4
|
D |
130.9 |
| 131.2 | 130.9 | 130.9 |
| 5
|
S |
143.6 |
| 144.0 | 143.7 | 143.7 |
| 6
|
S |
126.3 |
| 126.7 | 125.4 | 126.4 |
| 8
|
D |
147.1 |
| 147.3 | 148.3 | 147.0 |
| 9
|
D |
121.1 |
| 118.6 | 121.1 | 121.1 |
| 10
|
S |
148.2 |
| 148.5 | 147.0 | 148.3 |
| 11
|
D |
71.5 |
| 71.5 | 71.5 | 71.5 |
| 12
|
D |
59.6 |
| 60.1 | 59.9 | 59.9 |
| 13
|
T |
20.8 |
| 27.6 | 21.4 | 21.4 |
| 14
|
D |
28.1 |
| 27.9 | 27.7 | 27.7 |
| 15
|
D |
40.0 |
| 39.9 | 39.8 | 39.8 |
| 16
|
T |
49.9 |
| 56.9 | 56.9 | 56.9 |
| 18
|
T |
49.4 |
| 43.3 | 43.0 | 43.0 |
| 19
|
T |
26.2 |
| 21.4 | 27.5 | 27.5 |
| 20
|
D |
140.5 |
| 141.7 | 141.7 | 141.7 |
| 21
|
T |
114.2 |
| 114.5 | 114.1 | 114.1 |
| 25
|
Q |
55.3 |
| 55.8 | 56.4 | 55.4 |
|
|
Type: 13C
|
|
Atom
No.
|
Mult.(coupling const.) |
Meas.
Shift |
Intensity |
| expt-0
| expt-1
ocmainz inhouse-2 | expt-2
ocmainz inhouse-2 |
|---|
| 1
|
D |
101.6 |
0.629902 |
| 101.4 | 101.4 | 101.3 |
| 2
|
S |
157.8 |
0.615196 |
| 157.4 | 157.4 | 157.3 |
| 3
|
D |
121.4 |
0.789216 |
| 118.3 | 118.3 | 118.3 |
| 4
|
D |
131.2 |
0.620098 |
| 130.9 | 130.9 | 130.9 |
| 5
|
S |
144.0 |
0.428922 |
| 143.7 | 143.7 | 143.6 |
| 6
|
S |
126.7 |
0.566176 |
| 125.4 | 126.4 | 126.3 |
| 8
|
D |
147.3 |
0.517157 |
| 148.3 | 147.0 | 147.1 |
| 9
|
D |
118.6 |
0.708333 |
| 121.1 | 121.1 | 121.1 |
| 10
|
S |
148.5 |
0.536765 |
| 147.0 | 148.3 | 148.2 |
| 11
|
D |
71.5 |
0.419118 |
| 71.5 | 71.5 | 71.5 |
| 12
|
D |
60.1 |
0.803922 |
| 59.9 | 59.9 | 59.6 |
| 13
|
T |
27.6 |
0.617647 |
| 21.4 | 21.4 | 20.8 |
| 14
|
D |
27.9 |
1.0 |
| 27.7 | 27.7 | 28.1 |
| 15
|
D |
39.9 |
0.551471 |
| 39.8 | 39.8 | 40.0 |
| 16
|
T |
56.9 |
0.580882 |
| 56.9 | 56.9 | 49.9 |
| 18
|
T |
43.3 |
0.693627 |
| 43.0 | 43.0 | 49.4 |
| 19
|
T |
21.4 |
0.676471 |
| 27.5 | 27.5 | 26.2 |
| 20
|
D |
141.7 |
0.602941 |
| 141.7 | 141.7 | 140.5 |
| 21
|
T |
114.5 |
0.526961 |
| 114.1 | 114.1 | 114.2 |
| 25
|
Q |
55.8 |
0.52451 |
| 56.4 | 55.4 | 55.3 |
|
|
Type: 1H
|
|
Atom
No.
|
Mult.(coupling const.) |
Meas.
Shift |
| expt-0
sdbs |
|---|
| 1-H
|
|
7.113 (H 26) |
| 7.225 |
| 3-H
|
|
7.213 (H 27) |
| 7.252 |
| 4-H
|
|
7.864 (H 28) |
| 7.868 |
| 8-H
|
|
8.474 (H 29) |
| 8.423 |
| 9-H
|
|
7.495 (H 30) |
| 7.442 |
| 11-H
|
|
5.593 (H 31) |
| 5.485 |
| 12-H
|
|
2.969 (H 32) |
| 3.08 |
| 13-H
|
|
2.070 (H 33), 1.039 (H 34) |
|
| 14-H
|
|
1.730 (H 35) |
| 1.74 |
| 15-H
|
|
2.206 (H 36) |
| 2.234 |
| 16-H
|
|
2.870 (H 37), 3.404 (H 38) |
| 3.039 |
| 18-H
|
|
2.840 (H 39), 2.711 (H 40) |
| 3.45 |
| 19-H
|
|
|
| 1.74 |
| 20-H
|
|
6.065 (H 43) |
| 5.708 |
| 21-H
|
|
5.030 (H 44), 5.040 (H 45) |
| 4.89 |
| 22-H
|
|
5.450 (H 23) |
| 5.38 |
| 25-H
|
|
3.788 (H 46) |
| 3.877 |
|
|
Type: 1H
|
|
Atom
No.
|
Mult.(coupling const.) |
Meas.
Shift |
| expt-0
sdbs |
|---|
| 1-H
|
|
7.225 (H 26) |
| 7.113 |
| 3-H
|
|
7.252 (H 27) |
| 7.213 |
| 4-H
|
|
7.868 (H 28) |
| 7.864 |
| 8-H
|
|
8.423 (H 29) |
| 8.474 |
| 9-H
|
|
7.442 (H 30) |
| 7.495 |
| 11-H
|
|
5.485 (H 31) |
| 5.593 |
| 12-H
|
|
3.080 (H 32) |
| 2.969 |
| 13-H
|
|
|
| 2.07 |
| 14-H
|
|
1.740 (H 35) |
| 1.73 |
| 15-H
|
|
2.234 (H 36) |
| 2.206 |
| 16-H
|
|
3.039 (H 37), 2.610 (H 38) |
| 2.87 |
| 18-H
|
|
3.450 (H 39), 2.590 (H 40) |
| 2.84 |
| 19-H
|
|
1.740 (H 41), 1.470 (H 42) |
|
| 20-H
|
|
5.708 (H 43) |
| 6.065 |
| 21-H
|
|
4.890 (H 44), 4.940 (H 45) |
| 5.03 |
| 22-H
|
|
5.380 (H 23) |
| 5.45 |
| 25-H
|
|
3.877 (H 46) |
| 3.788 |
|
|
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