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General   RUB/Chloroform-D1 (CDCl3)   sdbs/Chloroform-D1 (CDCl3)  
Spectral Data   Additional Data   Download  
Type: 13C 50 Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
expt-1
ocmainz inhouse-2
expt-2
RUB
Prediction 3
acd_lotusv7
Prediction 4
hose_lotusv7
3 D 30.25 30.330.130.1730.1530.12
4 T 45.11 45.144.745.1245.1545.27
5 S 140.93 137.8140.0140.85141.01140.43
6 S 137.02 140.8139.0137.02138.46138.01
7 D 45.08 45.044.845.0145.144.91
9 Q 22.47 22.422.622.322.4
10 D 129.47 127.2129.4129.37129.27129.38
11 D 129.47 127.2129.4129.27129.38
12 D 127.30 129.3127.3127.38127.44127.34
13 D 127.30 129.3127.3127.44127.34
14 Q 18.15 18.019.018.1318.118.57
15 S 181.35 181.3180.9180.85180.9180.88

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Spectral Data   Additional Data   Download  
Type: 1H 400 Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
RUB
1-H
3-H 1.835 1.89
4-H 2.438 2.48
7-H 3.695 3.74
8-H 0.889 0.94
9-H
10-H 7.094 7.13
11-H
12-H 7.213 7.25
13-H
14-H 1.486 1.54

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DOI for this dataset: 10.18716/nmrshiftdb2/20200142/sdbs_cdcl3
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