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Spectral Data   Additional Data   Download  
Type: 13C 125
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1 T 39.7 40.7839.7
2 D 71.4 73.2371.4
4 S 87.8 89.4787.8
5 D 35.7 40.2435.7
6 T 30.2 30.3430.2
7 T 28.6 28.6128.6
8 S 45.3 46.545.3
10 T 31.8 31.5731.8
11 S 81.5 81.6381.5
12 T 34.8 35.6734.8
13 S 217.9 217.83217.9
14 Q 26.9 25.5123.7
15 Q 20.5 20.8123.7
17 Q 18.2 17.8318.2
18 S 48.9 47.8948.9
19 Q 15.2 19.2815.2
20 T 27.5 26.4327.5
21 T 28.7 28.3228.7
22 S 48.6 48.8648.6
23 Q 19.7 18.719.7
24 Q 15.9 15.7515.9
25 T 31.2 31.331.2
27 T 35.6 36.5135.6
28 S 82.5 83.0682.5
29 S 215.0 216.37215.0
30 Q 22.2 25.1524.2
31 Q 26.2 22.9524.2
34 D 76.5 77.776.5
36 D 87.5 84.5687.5
38 D 82.0 81.1582.0





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1 T 40.78 39.739.7
2 D 73.23 71.471.4
4 S 89.47 87.887.8
5 D 40.24 35.735.7
6 T 30.34 30.230.2
7 T 28.61 28.628.6
8 S 46.50 45.345.3
10 T 31.57 31.831.8
11 S 81.63 81.581.5
12 T 35.67 34.834.8
13 S 217.83 217.9217.9
14 Q 25.51 26.923.7
15 Q 20.81 20.523.7
17 Q 17.83 18.218.2
18 S 47.89 48.948.9
19 Q 19.28 15.215.2
20 T 26.43 27.527.5
21 T 28.32 28.728.7
22 S 48.86 48.648.6
23 Q 18.70 19.719.7
24 Q 15.75 15.915.9
25 T 31.30 31.231.2
27 T 36.51 35.635.6
28 S 83.06 82.582.5
29 S 216.37 215.0215.0
30 Q 25.15 22.224.2
31 Q 22.95 26.224.2
34 D 77.70 76.576.5
36 D 84.56 87.587.5
38 D 81.15 82.082.0





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1 T 39.7 39.740.78
2 D 71.4 71.473.23
4 S 87.8 87.889.47
5 D 35.7 35.740.24
6 T 30.2 30.230.34
7 T 28.6 28.628.61
8 S 45.3 45.346.5
10 T 31.8 31.831.57
11 S 81.5 81.581.63
12 T 34.8 34.835.67
13 S 217.9 217.9217.83
14 Q 23.7 26.925.51
15 Q 23.7 20.520.81
17 Q 18.2 18.217.83
18 S 48.9 48.947.89
19 Q 15.2 15.219.28
20 T 27.5 27.526.43
21 T 28.7 28.728.32
22 S 48.6 48.648.86
23 Q 19.7 19.718.7
24 Q 15.9 15.915.75
25 T 31.2 31.231.3
27 T 35.6 35.636.51
28 S 82.5 82.583.06
29 S 215.0 215.0216.37
30 Q 24.2 22.225.15
31 Q 24.2 26.222.95
34 D 76.5 76.577.7
36 D 87.5 87.584.56
38 D 82.0 82.081.15






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