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Details
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This molecule with other stereoconfigurations:
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Type: 13C 150.0 Double click to get resizeable window!
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|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| Prediction 0 acd_lotusv7 | Prediction 1 hose_lotusv7 |
2
|
D |
78.9 |
| 80.42 | 77.9 |
2'
|
D |
76.9 |
| 80.42 | 77.9 |
3
|
S |
58.7 |
| 59.91 | 58.5 |
3'
|
S |
58.3 |
| 60.77 | 58.5 |
4
|
S |
139.7 |
| 131.84 | 133.2 |
4'
|
S |
126.7 |
| 131.84 | 133.2 |
5
|
D |
125.1 |
| 126.21 | 124.7 |
5'
|
D |
124.3 |
| 126.21 | 124.7 |
6
|
D |
117.7 |
| 119.6 | 117.7 |
6'
|
D |
117.7 |
| 120.68 | 117.7 |
7
|
D |
128.5 |
| 130.2 | 128.97 |
7'
|
D |
129.0 |
| 130.51 | 128.97 |
8
|
D |
109.0 |
| 110.5 | 108.9 |
8'
|
D |
108.8 |
| 110.81 | 108.9 |
9
|
S |
149.1 |
| 150.33 | 150.2 |
9'
|
S |
151.3 |
| 150.33 | 150.2 |
11
|
D |
56.5 |
| 58.32 | 56.25 |
11'
|
D |
56.0 |
| 58.32 | 56.25 |
12
|
T |
34.7 |
| 36.71 | 35.45 |
12'
|
T |
36.2 |
| 36.71 | 35.45 |
13
|
S |
168.9 |
| 169.77 | 168.3 |
13'
|
S |
167.7 |
| 169.81 | 168.3 |
15
|
D |
55.8 |
| 57.09 | 56.35 |
15'
|
D |
56.9 |
| 57.35 | 56.35 |
16
|
S |
168.1 |
| 168.46 | 166.35 |
16'
|
S |
164.6 |
| 169.31 | 166.35 |
17
|
T |
34.4 |
| 36.88 | 36.95 |
17'
|
T |
39.5 |
| 36.44 | 36.95 |
18
|
S |
137.0 |
| 137.21 | 135.85 |
18'
|
S |
134.7 |
| 137.75 | 135.85 |
19
|
D |
129.3 |
| 130.32 | 129.65 |
19'
|
D |
130.0 |
| 130.72 | 129.65 |
20
|
D |
127.8 |
| 129.71 | 128.33 |
20'
|
D |
128.0 |
| 129.74 | 128.33 |
21
|
D |
126.1 |
| 127.92 | 126.11 |
21'
|
D |
126.2 |
| 127.93 | 126.11 |
22
|
D |
127.8 |
| 129.71 | 128.33 |
22'
|
D |
128.0 |
| 129.74 | 128.33 |
23
|
D |
129.3 |
| 130.32 | 129.65 |
23'
|
D |
130.0 |
| 130.72 | 129.65 |
|
Double click upper part to get resizeable window!
|
1H Spectrum | 60004070
Rating: 5 (5: 5: nmrshiftdb2 quality check: revision/reliability: good (admin)) |
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Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 hose_lotusv7 |
1
|
S |
150.33 |
| 151.3 | 150.2 |
2
|
D |
126.21 |
| 124.3 | 124.7 |
3
|
D |
130.51 |
| 129.0 | 128.97 |
5
|
S |
60.77 |
| 58.3 | 58.5 |
7
|
D |
58.32 |
| 56.0 | 56.25 |
8
|
T |
36.71 |
| 36.2 | 35.45 |
9
|
D |
57.35 |
| 56.9 | 56.35 |
11
|
S |
169.81 |
| 167.7 | 168.3 |
12
|
S |
137.75 |
| 134.7 | 135.85 |
13
|
D |
129.74 |
| 128.0 | 128.33 |
14
|
D |
127.93 |
| 126.2 | 126.11 |
15
|
D |
129.74 |
| 128.0 | 128.33 |
18
|
D |
110.50 |
| 109.0 | 108.9 |
19
|
S |
150.33 |
| 149.1 | 150.2 |
20
|
S |
131.84 |
| 139.7 | 133.2 |
21
|
D |
126.21 |
| 125.1 | 124.7 |
22
|
D |
119.60 |
| 117.7 | 117.7 |
23
|
D |
130.20 |
| 128.5 | 128.97 |
25
|
D |
80.42 |
| 78.9 | 77.9 |
26
|
S |
59.91 |
| 58.7 | 58.5 |
28
|
D |
58.32 |
| 56.5 | 56.25 |
29
|
T |
36.71 |
| 34.7 | 35.45 |
30
|
S |
168.46 |
| 168.1 | 166.35 |
31
|
D |
57.09 |
| 55.8 | 56.35 |
33
|
S |
169.77 |
| 168.9 | 168.3 |
34
|
T |
36.88 |
| 34.4 | 36.95 |
35
|
S |
137.21 |
| 137.0 | 135.85 |
36
|
D |
130.32 |
| 129.3 | 129.65 |
37
|
D |
129.71 |
| 127.8 | 128.33 |
38
|
D |
127.92 |
| 126.1 | 126.11 |
39
|
D |
129.71 |
| 127.8 | 128.33 |
40
|
D |
130.32 |
| 129.3 | 129.65 |
43
|
D |
110.81 |
| 108.8 | 108.9 |
44
|
S |
131.84 |
| 126.7 | 133.2 |
45
|
D |
120.68 |
| 117.7 | 117.7 |
46
|
D |
80.42 |
| 76.9 | 77.9 |
47
|
S |
169.31 |
| 164.6 | 166.35 |
48
|
T |
36.44 |
| 39.5 | 36.95 |
49
|
D |
130.72 |
| 130.0 | 129.65 |
50
|
D |
130.72 |
| 130.0 | 129.65 |
|
Double click upper part to get resizeable window!
|
|
|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 acd_lotusv7 |
1
|
S |
150.20 |
| 151.3 | 150.33 |
2
|
D |
124.70 |
| 124.3 | 126.21 |
3
|
D |
128.97 |
| 129.0 | 130.51 |
5
|
S |
58.50 |
| 58.3 | 60.77 |
7
|
D |
56.25 |
| 56.0 | 58.32 |
8
|
T |
35.45 |
| 36.2 | 36.71 |
9
|
D |
56.35 |
| 56.9 | 57.35 |
11
|
S |
168.30 |
| 167.7 | 169.81 |
12
|
S |
135.85 |
| 134.7 | 137.75 |
13
|
D |
128.33 |
| 128.0 | 129.74 |
14
|
D |
126.11 |
| 126.2 | 127.93 |
15
|
D |
128.33 |
| 128.0 | 129.74 |
18
|
D |
108.90 |
| 109.0 | 110.5 |
19
|
S |
150.20 |
| 149.1 | 150.33 |
20
|
S |
133.20 |
| 139.7 | 131.84 |
21
|
D |
124.70 |
| 125.1 | 126.21 |
22
|
D |
117.70 |
| 117.7 | 119.6 |
23
|
D |
128.97 |
| 128.5 | 130.2 |
25
|
D |
77.90 |
| 78.9 | 80.42 |
26
|
S |
58.50 |
| 58.7 | 59.91 |
28
|
D |
56.25 |
| 56.5 | 58.32 |
29
|
T |
35.45 |
| 34.7 | 36.71 |
30
|
S |
166.35 |
| 168.1 | 168.46 |
31
|
D |
56.35 |
| 55.8 | 57.09 |
33
|
S |
168.30 |
| 168.9 | 169.77 |
34
|
T |
36.95 |
| 34.4 | 36.88 |
35
|
S |
135.85 |
| 137.0 | 137.21 |
36
|
D |
129.65 |
| 129.3 | 130.32 |
37
|
D |
128.33 |
| 127.8 | 129.71 |
38
|
D |
126.11 |
| 126.1 | 127.92 |
39
|
D |
128.33 |
| 127.8 | 129.71 |
40
|
D |
129.65 |
| 129.3 | 130.32 |
43
|
D |
108.90 |
| 108.8 | 110.81 |
44
|
S |
133.20 |
| 126.7 | 131.84 |
45
|
D |
117.70 |
| 117.7 | 120.68 |
46
|
D |
77.90 |
| 76.9 | 80.42 |
47
|
S |
166.35 |
| 164.6 | 169.31 |
48
|
T |
36.95 |
| 39.5 | 36.44 |
49
|
D |
129.65 |
| 130.0 | 130.72 |
50
|
D |
129.65 |
| 130.0 | 130.72 |
|
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