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Details
Spectral Data
Additional Data
Download
Type: 13C 125
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1
T
33.3
30.86
33.3
2
T
28.6
28.52
28.6
3
T
33.9
31.74
33.9
4
T
30.6
31.38
30.6
5
T
20.9
21.99
20.9
6
D
72.9
75.44
72.9
7
S
37.9
37.93
37.9
8
Q
20.1
20.34
20.1
9
D
35.9
38.25
35.9
10
S
76.4
76.54
76.4
11
S
150.3
148.98
150.3
12
T
104.7
108.19
104.7
13
S
76.0
76.08
76.0
14
T
64.5
65.99
64.5
15
T
64.5
63.99
64.5
22
S
171.1
170.4
171.1
23
Q
21.4
21.62
21.4
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1
T
30.86
33.3
33.3
2
T
28.52
28.6
28.6
3
T
31.74
33.9
33.9
4
T
31.38
30.6
30.6
5
T
21.99
20.9
20.9
6
D
75.44
72.9
72.9
7
S
37.93
37.9
37.9
8
Q
20.34
20.1
20.1
9
D
38.25
35.9
35.9
10
S
76.54
76.4
76.4
11
S
148.98
150.3
150.3
12
T
108.19
104.7
104.7
13
S
76.08
76.0
76.0
14
T
65.99
64.5
64.5
15
T
63.99
64.5
64.5
22
S
170.40
171.1
171.1
23
Q
21.62
21.4
21.4
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1
T
33.3
33.3
30.86
2
T
28.6
28.6
28.52
3
T
33.9
33.9
31.74
4
T
30.6
30.6
31.38
5
T
20.9
20.9
21.99
6
D
72.9
72.9
75.44
7
S
37.9
37.9
37.93
8
Q
20.1
20.1
20.34
9
D
35.9
35.9
38.25
10
S
76.4
76.4
76.54
11
S
150.3
150.3
148.98
12
T
104.7
104.7
108.19
13
S
76.0
76.0
76.08
14
T
64.5
64.5
65.99
15
T
64.5
64.5
63.99
22
S
171.1
171.1
170.4
23
Q
21.4
21.4
21.62
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