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This molecule with other stereoconfigurations:


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
2 D 78.9 80.4277.9
2' D 76.9 80.4277.9
3 S 58.7 59.9158.5
3' S 58.3 60.7758.5
4 S 139.7 131.84133.2
4' S 126.7 131.84133.2
5 D 125.1 126.21124.7
5' D 124.3 126.21124.7
6 D 117.7 119.6117.7
6' D 117.7 120.68117.7
7 D 128.5 130.2128.97
7' D 129.0 130.51128.97
8 D 109.0 110.5108.9
8' D 108.8 110.81108.9
9 S 149.1 150.33150.2
9' S 151.3 150.33150.2
11 D 56.5 58.3256.25
11' D 56.0 58.3256.25
12 T 34.7 36.7135.45
12' T 36.2 36.7135.45
13 S 168.9 169.77168.3
13' S 167.7 169.81168.3
15 D 55.8 57.0956.35
15' D 56.9 57.3556.35
16 S 168.1 168.46166.35
16' S 164.6 169.31166.35
17 T 34.4 36.8836.95
17' T 39.5 36.4436.95
18 S 137.0 137.21135.85
18' S 134.7 137.75135.85
19 D 129.3 130.32129.65
19' D 130.0 130.72129.65
20 D 127.8 129.71128.33
20' D 128.0 129.74128.33
21 D 126.1 127.92126.11
21' D 126.2 127.93126.11
22 D 127.8 129.71128.33
22' D 128.0 129.74128.33
23 D 129.3 130.32129.65
23' D 130.0 130.72129.65

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Spectral Data   Additional Data   Download  
1H Spectrum
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Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1 S 150.33 151.3150.2
2 D 126.21 124.3124.7
3 D 130.51 129.0128.97
5 S 60.77 58.358.5
7 D 58.32 56.056.25
8 T 36.71 36.235.45
9 D 57.35 56.956.35
11 S 169.81 167.7168.3
12 S 137.75 134.7135.85
13 D 129.74 128.0128.33
14 D 127.93 126.2126.11
15 D 129.74 128.0128.33
18 D 110.50 109.0108.9
19 S 150.33 149.1150.2
20 S 131.84 139.7133.2
21 D 126.21 125.1124.7
22 D 119.60 117.7117.7
23 D 130.20 128.5128.97
25 D 80.42 78.977.9
26 S 59.91 58.758.5
28 D 58.32 56.556.25
29 T 36.71 34.735.45
30 S 168.46 168.1166.35
31 D 57.09 55.856.35
33 S 169.77 168.9168.3
34 T 36.88 34.436.95
35 S 137.21 137.0135.85
36 D 130.32 129.3129.65
37 D 129.71 127.8128.33
38 D 127.92 126.1126.11
39 D 129.71 127.8128.33
40 D 130.32 129.3129.65
43 D 110.81 108.8108.9
44 S 131.84 126.7133.2
45 D 120.68 117.7117.7
46 D 80.42 76.977.9
47 S 169.31 164.6166.35
48 T 36.44 39.536.95
49 D 130.72 130.0129.65
50 D 130.72 130.0129.65

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Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1 S 150.20 151.3150.33
2 D 124.70 124.3126.21
3 D 128.97 129.0130.51
5 S 58.50 58.360.77
7 D 56.25 56.058.32
8 T 35.45 36.236.71
9 D 56.35 56.957.35
11 S 168.30 167.7169.81
12 S 135.85 134.7137.75
13 D 128.33 128.0129.74
14 D 126.11 126.2127.93
15 D 128.33 128.0129.74
18 D 108.90 109.0110.5
19 S 150.20 149.1150.33
20 S 133.20 139.7131.84
21 D 124.70 125.1126.21
22 D 117.70 117.7119.6
23 D 128.97 128.5130.2
25 D 77.90 78.980.42
26 S 58.50 58.759.91
28 D 56.25 56.558.32
29 T 35.45 34.736.71
30 S 166.35 168.1168.46
31 D 56.35 55.857.09
33 S 168.30 168.9169.77
34 T 36.95 34.436.88
35 S 135.85 137.0137.21
36 D 129.65 129.3130.32
37 D 128.33 127.8129.71
38 D 126.11 126.1127.92
39 D 128.33 127.8129.71
40 D 129.65 129.3130.32
43 D 108.90 108.8110.81
44 S 133.20 126.7131.84
45 D 117.70 117.7120.68
46 D 77.90 76.980.42
47 S 166.35 164.6169.31
48 T 36.95 39.536.44
49 D 129.65 130.0130.72
50 D 129.65 130.0130.72

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