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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
D
126.5
126.5
126.5
2
D
120.6
120.6
120.6
3
S
145.0
145.0
145.0
4
S
147.1
147.1
147.1
5
S
136.6
136.6
136.6
6
S
119.4
119.4
119.4
7
S
183.7
183.7
183.7
8
S
155.6
155.6
155.6
9
S
104.0
104.0
104.0
10
D
93.5
93.5
93.5
11
S
163.8
163.8
163.8
12
S
111.1
111.1
111.1
13
S
161.5
161.5
161.5
14
T
30.7
30.7
30.7
15
T
46.9
46.9
46.9
16
S
70.4
70.4
70.4
17
Q
29.5
29.5
29.5
18
Q
29.5
29.5
29.5
19
T
21.9
21.9
21.9
20
D
123.3
123.3
123.01
21
S
131.4
130.54
132.34
22
Q
17.8
17.8
17.8
23
Q
25.8
25.8
25.6
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1
D
126.50
126.5
126.5
2
D
120.60
120.6
120.6
3
S
145.00
145.0
145.0
4
S
147.10
147.1
147.1
5
S
136.60
136.6
136.6
6
S
119.40
119.4
119.4
7
S
183.70
183.7
183.7
8
S
155.60
155.6
155.6
9
S
104.00
104.0
104.0
10
D
93.50
93.5
93.5
11
S
163.80
163.8
163.8
12
S
111.10
111.1
111.1
13
S
161.50
161.5
161.5
14
T
30.70
30.7
30.7
15
T
46.90
46.9
46.9
16
S
70.40
70.4
70.4
17
Q
29.50
29.5
29.5
18
Q
29.50
29.5
29.5
19
T
21.90
21.9
21.9
20
D
123.30
123.3
123.01
21
S
130.54
131.4
132.34
22
Q
17.80
17.8
17.8
23
Q
25.80
25.8
25.6
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1
D
126.50
126.5
126.5
2
D
120.60
120.6
120.6
3
S
145.00
145.0
145.0
4
S
147.10
147.1
147.1
5
S
136.60
136.6
136.6
6
S
119.40
119.4
119.4
7
S
183.70
183.7
183.7
8
S
155.60
155.6
155.6
9
S
104.00
104.0
104.0
10
D
93.50
93.5
93.5
11
S
163.80
163.8
163.8
12
S
111.10
111.1
111.1
13
S
161.50
161.5
161.5
14
T
30.70
30.7
30.7
15
T
46.90
46.9
46.9
16
S
70.40
70.4
70.4
17
Q
29.50
29.5
29.5
18
Q
29.50
29.5
29.5
19
T
21.90
21.9
21.9
20
D
123.01
123.3
123.3
21
S
132.34
131.4
130.54
22
Q
17.80
17.8
17.8
23
Q
25.60
25.8
25.8
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