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This molecule without stereoconfiguration:

This molecule with other stereoconfigurations:


General   ChiuZ/Chloroform-D1 (CDCl3)  
Spectral Data   Additional Data   Download  
Type: 13C 150.0 Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
3 S 153.6 153.44153.6
2 S 141.7 141.16141.7
1 S 151.2 151.41151.2
12b S 125.6 125.77125.6
4a S 134.3 134.47134.3
4 D 107.4 108.18107.4
12a S 137.0 136.62137.0
7a S 152.6 151.47152.6
7 D 52.7 52.152.7
6 T 36.5 37.4336.5
5 T 29.9 29.8329.9
12 D 135.6 137.77135.6
11 D 112.9 115.1112.9
10 S 164.1 164.3164.1
9 S 179.5 178.77179.5
8 D 130.5 130.68130.5
16 S 170.1 168.2170.1
17 Q 22.8 22.922.8
13 Q 61.6 61.1961.53
14 Q 61.4 61.1261.3
15 Q 56.2 56.256.23
18 Q 56.5 57.056.3

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Spectral Data   Additional Data   Download  
Type: 1H 600.0 Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
4-H 6.550
7-H 4.660
6-H 1.956, 2.350
5-H 2.390, 2.520
12-H (10.9) 7.356
11-H (10.9) 6.900
8-H 7.630
18-H
17-H 1.970
13-H 3.660
14-H 3.940
15-H 3.910
18-H 4.010

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Spectral Data   Additional Data   Download  
Type: H,H-COSY 600.0 Double click to get resizeable window!
Axis: 1 (H)
Axis: 2 (H)
Atom
Shift
Atom
Shift
18 4.01 11 6.9
11 6.9 12 7.36
5 1.95 6 2.39
6 2.35 7 4.65
6 1.95 7 4.65
7 4.65 18 8.12

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Spectral Data   Additional Data   Download  
Type: H,C-HSQC 600.0 Double click to get resizeable window!
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Shift
18 4.01 56.5
15 3.91 56.2
14 3.94 61.4
13 3.66 61.6
17 1.97 22.8
8 7.63 130.5
11 6.9 112.9
12 7.36 135.6
5 2.39 29.9
5 2.52 29.9
6 1.95 36.5
6 2.35 36.5
7 4.65 52.7
4 6.53 107.4

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Spectral Data   Additional Data   Download  
Type: H,C-HMBC 600.0 Double click to get resizeable window!
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Atom
Shift
17 1.97 16 170.1
7 4.65 16 170.1
18 8.12 16 170.1
7 4.65 8 130.5
8 7.63 9 179.5
11 6.9 9 179.5
8 7.63 10 164.1
12 7.36 10 164.1
11 6.9 10 164.1
18 4.01 10 164.1
18 4.01 11 112.9
4 6.53 5 29.9
6 2.35 5 29.9
6 1.95 5 29.9
7 4.65 6 36.5
18 8.12 6 36.5
5 2.39 6 36.5
5 2.52 6 36.5
8 7.63 7 52.7
6 1.95 7 52.7
6 2.35 7 52.7
18 8.12 7 52.7
5 2.52 7 52.7
8 7.63 7a 152.6
12 7.36 7a 152.6
7 4.65 7a 152.6
6 2.35 7a 152.6
8 7.63 12a 137.0
12 7.36 12a 137.0
11 6.9 12a 137.0
7 4.65 12a 137.0
5 2.39 4 107.4
5 2.52 4 107.4
4 6.53 4a 134.3
6 1.95 4a 134.3
5 2.39 4a 134.3
5 2.52 4a 134.3
12 7.36 12b 125.6
4 6.53 12b 125.6
5 2.39 12b 125.6
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Atom
Shift
5 2.52 12b 125.6
4 6.53 1 151.2
13 3.66 1 151.2
4 6.53 2 141.7
14 3.94 2 141.7
4 6.53 3 153.6
15 3.91 3 153.6

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Spectral Data   Additional Data   Download  
Type: H,H-NOESY 125.0 Double click to get resizeable window!
Axis: 1 (H)
Axis: 2 (H)
Atom
Shift
Atom
Shift
11 4.01 18 6.9
4 3.91 15 6.53
18 1.97 17 8.12
18 7.63 8 8.12
12 6.9 11 7.36
6 2.35 7 4.65
5 2.52 4 6.53

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DOI for this dataset: 10.18716/nmrshiftdb2/60000009/chiuz_cdcl3
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