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Details
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This molecule without stereoconfiguration: This molecule with other stereoconfigurations:
General
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ChiuZ/Chloroform-D1 (CDCl3)
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Type: 13C 150.0
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Atom |
Mult.(coupling const.) |
Meas. Shift |
| Prediction 0 acd_lotusv7 | Prediction 1 hose_lotusv7 |
1
|
S |
151.2 |
| 151.41 | 151.2 |
2
|
S |
141.7 |
| 141.16 | 141.7 |
3
|
S |
153.6 |
| 153.44 | 153.6 |
4
|
D |
107.4 |
| 108.18 | 107.4 |
4a
|
S |
134.3 |
| 134.47 | 134.3 |
5
|
T |
29.9 |
| 29.83 | 29.9 |
6
|
T |
36.5 |
| 37.43 | 36.5 |
7
|
D |
52.7 |
| 52.1 | 52.7 |
7a
|
S |
152.6 |
| 151.47 | 152.6 |
8
|
D |
130.5 |
| 130.68 | 130.5 |
9
|
S |
179.5 |
| 178.77 | 179.5 |
10
|
S |
164.1 |
| 164.3 | 164.1 |
11
|
D |
112.9 |
| 115.1 | 112.9 |
12
|
D |
135.6 |
| 137.77 | 135.6 |
12a
|
S |
137.0 |
| 136.62 | 137.0 |
12b
|
S |
125.6 |
| 125.77 | 125.6 |
13
|
Q |
61.6 |
| 61.19 | 61.53 |
14
|
Q |
61.4 |
| 61.12 | 61.3 |
15
|
Q |
56.2 |
| 56.2 | 56.23 |
16
|
S |
170.1 |
| 168.2 | 170.1 |
17
|
Q |
22.8 |
| 22.9 | 22.8 |
18
|
Q |
56.5 |
| 57.0 | 56.3 |
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Type: H,H-COSY 600.0
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Axis: 1 (H) |
Axis: 2 (H) |
Atom |
Shift |
Atom |
Shift |
|
6
|
1.95 |
7
|
4.65 |
5
|
1.95 |
6
|
2.39 |
6
|
2.35 |
7
|
4.65 |
18
|
4.01 |
11
|
6.9 |
7
|
4.65 |
18
|
8.12 |
11
|
6.9 |
12
|
7.36 |
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H,C-HSQC Spectrum | 60000200
Rating: 10 |
Type: H,C-HMBC 600.0
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Axis: 1 (H) |
Axis: 2 (C) |
Atom |
Shift |
Atom |
Shift |
|
6
|
1.95 |
5
|
29.9 |
6
|
1.95 |
7
|
52.7 |
6
|
1.95 |
4a
|
134.3 |
17
|
1.97 |
16
|
170.1 |
6
|
2.35 |
5
|
29.9 |
6
|
2.35 |
7
|
52.7 |
6
|
2.35 |
7a
|
152.6 |
5
|
2.39 |
4a
|
134.3 |
5
|
2.39 |
12b
|
125.6 |
5
|
2.39 |
4
|
107.4 |
5
|
2.39 |
6
|
36.5 |
5
|
2.52 |
6
|
36.5 |
5
|
2.52 |
7
|
52.7 |
5
|
2.52 |
4
|
107.4 |
5
|
2.52 |
12b
|
125.6 |
5
|
2.52 |
4a
|
134.3 |
13
|
3.66 |
1
|
151.2 |
15
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3.91 |
3
|
153.6 |
14
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3.94 |
2
|
141.7 |
18
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4.01 |
10
|
164.1 |
18
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4.01 |
11
|
112.9 |
7
|
4.65 |
7a
|
152.6 |
7
|
4.65 |
6
|
36.5 |
7
|
4.65 |
8
|
130.5 |
7
|
4.65 |
12a
|
137.0 |
7
|
4.65 |
16
|
170.1 |
4
|
6.53 |
5
|
29.9 |
4
|
6.53 |
12b
|
125.6 |
4
|
6.53 |
2
|
141.7 |
4
|
6.53 |
1
|
151.2 |
4
|
6.53 |
3
|
153.6 |
4
|
6.53 |
4a
|
134.3 |
11
|
6.9 |
12a
|
137.0 |
11
|
6.9 |
10
|
164.1 |
11
|
6.9 |
9
|
179.5 |
12
|
7.36 |
12b
|
125.6 |
12
|
7.36 |
12a
|
137.0 |
12
|
7.36 |
7a
|
152.6 |
12
|
7.36 |
10
|
164.1 |
8
|
7.63 |
7
|
52.7 |
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Axis: 1 (H) |
Axis: 2 (C) |
Atom |
Shift |
Atom |
Shift |
|
8
|
7.63 |
12a
|
137.0 |
8
|
7.63 |
7a
|
152.6 |
8
|
7.63 |
10
|
164.1 |
8
|
7.63 |
9
|
179.5 |
18
|
8.12 |
7
|
52.7 |
18
|
8.12 |
16
|
170.1 |
18
|
8.12 |
6
|
36.5 |
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Type: H,H-NOESY 125.0
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Axis: 1 (H) |
Axis: 2 (H) |
Atom |
Shift |
Atom |
Shift |
|
18
|
1.97 |
17
|
8.12 |
6
|
2.35 |
7
|
4.65 |
5
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2.52 |
4
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6.53 |
4
|
3.91 |
15
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6.53 |
11
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4.01 |
18
|
6.9 |
12
|
6.9 |
11
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7.36 |
18
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7.63 |
8
|
8.12 |
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Report incorrect data
Copy dataset link
DOI for this dataset: 10.18716/nmrshiftdb2/60000009/chiuz_cdcl3
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