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This molecule with some stereoconfiguration:


Spectral Data   Additional Data   Download  
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1 D 123.7 123.0123.35
2 S 133.5 133.39133.55
3 D 37.5 36.7437.5
4 D 67.5 67.6167.25
5 T 26.2 25.425.8
6 T 20.9 20.320.6
7 D 128.1 127.9128.0
8 D 132.6 134.78132.7
9 D 30.8 31.6130.8
10 D 36.8 40.2836.8
11 T 24.0 25.4724.0
12 T 33.0 32.8333.0
13 D 76.1 77.976.1
14 S 170.1 171.7170.1
15 T 38.6 40.338.6
16 D 62.7 64.462.7
17 T 36.2 37.836.2
18 Q 13.9 18.4113.7
19 S 176.6 175.3175.95
20 D 41.7 40.741.2
21 Q 16.9 16.616.75
22 T 26.7 26.126.4
23 Q 11.8 11.311.55





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
hose_lotusv7
1 D 123.00 123.7123.35
2 S 133.39 133.5133.55
3 D 36.74 37.537.5
4 D 67.61 67.567.25
5 T 25.40 26.225.8
6 T 20.30 20.920.6
7 D 127.90 128.1128.0
8 D 134.78 132.6132.7
9 D 31.61 30.830.8
10 D 40.28 36.836.8
11 T 25.47 24.024.0
12 T 32.83 33.033.0
13 D 77.90 76.176.1
14 S 171.70 170.1170.1
15 T 40.30 38.638.6
16 D 64.40 62.762.7
17 T 37.80 36.236.2
18 Q 18.41 13.913.7
19 S 175.30 176.6175.95
20 D 40.70 41.741.2
21 Q 16.60 16.916.75
22 T 26.10 26.726.4
23 Q 11.30 11.811.55





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
1 D 123.35 123.7123.0
2 S 133.55 133.5133.39
3 D 37.50 37.536.74
4 D 67.25 67.567.61
5 T 25.80 26.225.4
6 T 20.60 20.920.3
7 D 128.00 128.1127.9
8 D 132.70 132.6134.78
9 D 30.80 30.831.61
10 D 36.80 36.840.28
11 T 24.00 24.025.47
12 T 33.00 33.032.83
13 D 76.10 76.177.9
14 S 170.10 170.1171.7
15 T 38.60 38.640.3
16 D 62.70 62.764.4
17 T 36.20 36.237.8
18 Q 13.70 13.918.41
19 S 175.95 176.6175.3
20 D 41.20 41.740.7
21 Q 16.75 16.916.6
22 T 26.40 26.726.1
23 Q 11.55 11.811.3






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