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Spectral Data   Additional Data   Download  
Type: 13C Unreported Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
dkfz spektren database
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
1 S 130.5 127.4129.87127.4
2 D 130.2 129.1130.13129.1
3 D 115.3 115.3115.32115.3
4 S 152.6 155.4154.38155.4
5 D 115.3 115.3115.32115.3
6 D 130.2 129.1130.13129.1

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Spectral Data   Additional Data   Download  
Type: 13C 23 Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
1 S 127.4 130.5129.87127.4
2 D 129.1 130.2130.13129.1
3 D 115.3 115.3115.32115.3
4 S 155.4 152.6154.38155.4
5 D 115.3 115.3115.32115.3
6 D 129.1 130.2130.13129.1
7 Q 20.1 20.4520.1

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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
dkfz spektren database
expt-1
Prediction 2
hose_lotusv7
1 S 129.87 127.4130.5127.4
2 D 130.13 129.1130.2129.1
3 D 115.32 115.3115.3115.3
4 S 154.38 155.4152.6155.4
5 D 115.32 115.3115.3115.3
6 D 130.13 129.1130.2129.1
7 Q 20.45 20.120.1

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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
dkfz spektren database
expt-1
Prediction 2
acd_lotusv7
1 S 127.4 127.4130.5129.87
2 D 129.1 129.1130.2130.13
3 D 115.3 115.3115.3115.32
4 S 155.4 155.4152.6154.38
5 D 115.3 115.3115.3115.32
6 D 129.1 129.1130.2130.13
7 Q 20.1 20.120.45

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Spectral Data   Additional Data   Download  
Type: 1H Unreported Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
2-H 7.028
3-H 6.731
5-H
6-H
7-H 2.267
8-H 5.100

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8.536 8.4748.4238.536
9-H 7.491 7.4957.4427.491
11-H 5.558 5.5935.4855.558
12-H 3.027 2.9693.083.027
13-H 2.029, 1.127 2.072.029
14-H 1.739 1.731.741.739
15-H 2.212 2.2062.2342.212
16-H 2.736, 2.872 2.873.0392.736
18-H 3.319, 2.736 2.843.452.736
19-H 1.469 1.741.469
20-H 6.033 6.0655.7086.033
21-H 5.031 5.034.895.031
22-H 5.455.38
25-H 3.847 3.7883.8773.847

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Spectral Data   Additional Data   Download  
Type: 15N 40.5509 Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
7 S 300.20
17 S 33.23

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Spectral Data   Additional Data   Download  
Type: 13C Unreported Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
Intensity
expt-0
expt-1
ocmainz inhouse-2
expt-2
ocmainz inhouse-2
Prediction 3
acd_lotusv7
Prediction 4
hose_lotusv7
1 D 101.6 0.629902 101.4101.4101.3101.73101.39
2 S 157.8 0.615196 157.4157.4157.3157.39157.42
3 D 121.4 0.789216 118.3118.3118.3121.29118.76
4 D 131.2 0.620098 130.9130.9130.9131.12130.94
5 S 144.0 0.428922 143.7143.7143.6144.1143.7
6 S 126.7 0.566176 125.4126.4126.3127.01126.25
8 D 147.3 0.517157 148.3147.0147.1147.27147.55
9 D 118.6 0.708333 121.1121.1121.1118.77120.76
10 S 148.5 0.536765 147.0148.3148.2147.04147.97
11 D 71.5 0.419118 71.571.571.571.0371.5
12 D 60.1 0.803922 59.959.959.660.5160.2
13 T 27.6 0.617647 21.421.420.824.721.2
14 D 27.9 1.0 27.727.728.127.6827.82
15 D 39.9 0.551471 39.839.840.039.5539.8
16 T 56.9 0.580882 56.956.949.953.3856.8
18 T 43.3 0.693627 43.043.049.444.4643.0
19 T 21.4 0.676471 27.527.526.224.8227.5
20 D 141.7 0.602941 141.7141.7140.5140.89141.43
21 T 114.5 0.526961 114.1114.1114.2114.34114.18
25 Q 55.8 0.52451 56.455.455.355.4355.68

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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
dkfz spektren database
expt-1
expt-2
ocmainz inhouse-2
expt-3
ocmainz inhouse-2
Prediction 4
hose_lotusv7
1 D 101.73 101.6101.4101.4101.3101.39
2 S 157.39 157.8157.4157.4157.3157.42
3 D 121.29 121.4118.3118.3118.3118.76
4 D 131.12 131.2130.9130.9130.9130.94
5 S 144.10 144.0143.7143.7143.6143.7
6 S 127.01 126.7125.4126.4126.3126.25
8 D 147.27 147.3148.3147.0147.1147.55
9 D 118.77 118.6121.1121.1121.1120.76
10 S 147.04 148.5147.0148.3148.2147.97
11 D 71.03 71.571.571.571.571.5
12 D 60.51 60.159.959.959.660.2
13 T 24.70 27.621.421.420.821.2
14 D 27.68 27.927.727.728.127.82
15 D 39.55 39.939.839.840.039.8
16 T 53.38 56.956.956.949.956.8
18 T 44.46 43.343.043.049.443.0
19 T 24.82 21.427.527.526.227.5
20 D 140.89 141.7141.7141.7140.5141.43
21 T 114.34 114.5114.1114.1114.2114.18
25 Q 55.43 55.856.455.455.355.68

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Spectral Data   Additional Data   Download  
13C Spectrum
70182866 Rating: 10
Type13C
Prediction conditions
ProgramHOSE code using nmrshiftdb2 data
Literature
Additional commentsSMILES_ID: Q27166273_250604; multplicities generated from proton count
Additional information
Spectrum categorieshose_lotusv7




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