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Spectral Data   Additional Data   Download  
Type: 1H Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
2-H
3-H
4-H
5-H
6-H 5.03
7-H
8-H
10-H 6.27
12-H
13-H
14-H
15-H
17-H 4.28
19-H
21-H
23-H
24-H
25-H
26-H
27-H
28-H 5.37
31-H
32-H
34-H
35-H
37-H
38-H
39-H 1.56
40-H
42-H 5.51
44-H
45-H
46-H
47-H
48-H
49-H 4.35
50-H
51-H
52-H
53-H
Atom
Mult.(coupling const.)
Meas.
Shift
54-H
57-H
58-H
59-H
60-H
61-H
62-H
63-H
65-H 3.71





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
hose_lotusv7
2 T 66.23 66.62
3 D 69.70 69.02
4 D 74.63 78.11
5 D 75.67 84.13
6 D 104.83 105.42
10 D 101.37 101.4
12 D 69.63 72.7
13 D 72.64 75.1
14 D 82.85 83.7
15 D 71.50 74.12
17 D 81.20 90.4
18 S 43.60 44.1
19 D 47.60 56.3
20 S 37.60 36.6
21 D 48.00 48.1
22 S 39.70 39.2
23 T 35.67 33.41
24 T 18.10 18.7
25 T 26.40 26.5
26 T 37.85 38.8
27 T 26.65 23.3
28 D 122.90 121.5
29 S 142.10 142.7
30 S 41.90 39.1
31 T 33.52 29.8
32 T 25.91 22.5
33 S 46.90 45.7
34 T 32.70 32.2
35 T 33.83 32.9
36 S 30.80 31.1
37 T 46.00 45.7
38 D 41.80 40.8
39 Q 18.30 18.8
42 D 106.47 105.85
44 D 78.47 77.04
45 D 71.42 71.7
46 D 78.23 76.28
47 D 75.38 75.54
49 T 64.00 63.2
51 Q 14.20 23.1
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
hose_lotusv7
52 Q 16.10 15.5
53 Q 17.20 16.87
54 Q 24.94 26.08
55 S 177.72 177.67
57 Q 29.80 28.34
58 Q 30.44 28.34
59 T 62.36 61.1
65 Q 51.36 51.13





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
2 T 66.62 66.23
3 D 69.02 69.7
4 D 78.11 74.63
5 D 84.13 75.67
6 D 105.42 104.83
10 D 101.40 101.37
12 D 72.70 69.63
13 D 75.10 72.64
14 D 83.70 82.85
15 D 74.12 71.5
17 D 90.40 81.2
18 S 44.10 43.6
19 D 56.30 47.6
20 S 36.60 37.6
21 D 48.10 48.0
22 S 39.20 39.7
23 T 33.41 35.67
24 T 18.70 18.1
25 T 26.50 26.4
26 T 38.80 37.85
27 T 23.30 26.65
28 D 121.50 122.9
29 S 142.70 142.1
30 S 39.10 41.9
31 T 29.80 33.52
32 T 22.50 25.91
33 S 45.70 46.9
34 T 32.20 32.7
35 T 32.90 33.83
36 S 31.10 30.8
37 S 45.70 46.0
38 D 40.80 41.8
39 Q 18.80 18.3
42 D 105.85 106.47
44 D 77.04 78.47
45 D 71.70 71.42
46 D 76.28 78.23
47 D 75.54 75.38
49 T 63.20 64.0
51 Q 23.10 14.2
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
52 Q 15.50 16.1
53 Q 16.87 17.2
54 Q 26.08 24.94
55 S 177.67 177.72
57 Q 28.34 29.8
58 Q 28.34 30.44
59 T 61.10 62.36
65 Q 51.13 51.36






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