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Spectral Data   Additional Data  
Type: 13C
Atom
No.
Mult.(coupling const.)
Meas.
Shift
expt-0
ocmainz inhouse-2
1 D 123.6 123.3
2 D 127.2 127.3
3 D 134.6 134.3
4 D 126.7 126.7
5 S 155.1 154.9
6 S 137.0 136.9
7 S 207.1 206.2
8 T 25.8 25.6
9 T 36.2 36.0




Type: 13C
Atom
No.
Mult.(coupling const.)
Meas.
Shift
expt-0
ocmainz inhouse database
1 D 123.3 123.6
2 D 127.3 127.2
3 D 134.3 134.6
4 D 126.7 126.7
5 S 154.9 155.1
6 S 136.9 137.0
7 S 206.2 207.1
8 T 25.6 25.8
9 T 36.0 36.2




Type: 1H
Atom
No.
Mult.(coupling const.)
Meas.
Shift
expt-0
1-H 7.71 (H 11) 7.7
2-H 7.32 (H 12) 7.32
3-H 7.54 (H 13) 7.54
4-H 7.44 (H 14) 7.45
8-H 3.10 (H 17) 3.1
9-H 2.64 (H 15) 2.64




Type: 1H
Atom
No.
Mult.(coupling const.)
Meas.
Shift
Intensity
expt-0
ocmainz inhouse-2
1-H 7.70 (H 11) 0.53 7.71
2-H 7.32 (H 12) 0.53 7.32
3-H 7.54 (H 13) 0.26 7.54
4-H 7.45 (H 14) 0.61 7.44
8-H 3.10 (H 17, H 18) 1.0 3.1
9-H 2.64 (H 15, H 16) 0.51 2.64





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