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Spectral Data   Additional Data  
Type: 13C
Atom
No.
Mult.(coupling const.)
Calc.
Shift
expt-0
ocmainz inhouse database
1 53.2970 67.1
2 58.1007 65.7
3 61.7823 72.2
4 55.6882 58.9
5 173.7420 170.8
6 25.5449 31.7
7 25.5690 27.4
8 164.5060 172.5




Type: 13C
Atom
No.
Mult.(coupling const.)
Meas.
Shift
calc-0
spartan
1 S 67.1 53.297
2 D 65.7 58.1007
3 D 72.2 61.7823
4 D 58.9 55.6882
5 S 170.8 173.742
6 Q 31.7 25.5449
7 Q 27.4 25.569
8 S 172.5 164.506




Type: 1H
Atom
No.
Mult.(coupling const.)
Calc.
Shift
2-H 4.7498 (H 22)
3-H 3.6298 (H 15)
4-H 3.7890 (H 23)
6-H 1.4074 (H 16), 1.6684 (H 17), 1.1530 (H 18)
7-H 1.3632 (H 19), 1.9709 (H 20), 1.4705 (H 21)
9-H 5.3651 (H 24)
12-H 0.6144 (H 25), 0.7366 (H 26)




Type: 15N
Atom
No.
Mult.(coupling const.)
Calc.
Shift
12 254.153
13 142.157




Type: 17O
Atom
No.
Mult.(coupling const.)
Calc.
Shift
9 181.4500
10 -28.5690
11 -50.6479





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