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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
35.1
35.1
35.03
2
S
216.8
216.8
216.8
3
S
47.9
48.38
47.9
4
T
38.5
36.72
38.5
5
S
34.9
34.9
34.9
6
T
24.4
24.33
24.4
7
D
118.2
118.2
118.2
8
S
145.0
145.0
145.0
9
T
33.2
33.2
33.2
10
T
18.2
19.85
18.2
11
S
49.9
49.9
49.9
12
S
45.4
45.4
45.4
13
T
45.7
45.7
45.7
14
D
77.9
77.9
77.9
16
Q
21.6
26.9
23.02
17
Q
24.5
24.92
23.02
18
Q
12.8
14.93
12.73
19
Q
23.6
19.93
23.6
20
Q
27.9
30.27
27.9
22
Q
18.7
18.7
18.7
23
T
38.0
38.0
38.0
24
D
125.4
125.4
125.4
25
D
139.7
139.7
139.7
26
S
70.7
70.7
70.7
27
Q
29.9
29.95
29.95
28
Q
30.0
29.95
29.95
30
D
62.1
62.1
62.1
32
D
52.4
52.4
52.37
33
S
47.9
47.9
47.9
36
D
34.3
34.3
34.3
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1
T
35.10
35.1
35.03
2
S
216.80
216.8
216.8
3
S
48.38
47.9
47.9
4
T
36.72
38.5
38.5
5
S
34.90
34.9
34.9
6
T
24.33
24.4
24.4
7
D
118.20
118.2
118.2
8
S
145.00
145.0
145.0
9
T
33.20
33.2
33.2
10
T
19.85
18.2
18.2
11
S
49.90
49.9
49.9
12
S
45.40
45.4
45.4
13
T
45.70
45.7
45.7
14
D
77.90
77.9
77.9
16
Q
26.90
21.6
23.02
17
Q
24.92
24.5
23.02
18
Q
14.93
12.8
12.73
19
Q
19.93
23.6
23.6
20
Q
30.27
27.9
27.9
22
Q
18.70
18.7
18.7
23
T
38.00
38.0
38.0
24
D
125.40
125.4
125.4
25
D
139.70
139.7
139.7
26
S
70.70
70.7
70.7
27
Q
29.95
29.9
29.95
28
Q
29.95
30.0
29.95
30
D
62.10
62.1
62.1
32
D
52.40
52.4
52.37
33
D
47.90
47.9
47.9
36
D
34.30
34.3
34.3
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1
T
35.03
35.1
35.1
2
S
216.80
216.8
216.8
3
S
47.90
47.9
48.38
4
T
38.50
38.5
36.72
5
S
34.90
34.9
34.9
6
T
24.40
24.4
24.33
7
D
118.20
118.2
118.2
8
S
145.00
145.0
145.0
9
T
33.20
33.2
33.2
10
T
18.20
18.2
19.85
11
S
49.90
49.9
49.9
12
S
45.40
45.4
45.4
13
T
45.70
45.7
45.7
14
D
77.90
77.9
77.9
16
Q
23.02
21.6
26.9
17
Q
23.02
24.5
24.92
18
Q
12.73
12.8
14.93
19
Q
23.60
23.6
19.93
20
Q
27.90
27.9
30.27
22
Q
18.70
18.7
18.7
23
T
38.00
38.0
38.0
24
D
125.40
125.4
125.4
25
D
139.70
139.7
139.7
26
S
70.70
70.7
70.7
27
Q
29.95
29.9
29.95
28
Q
29.95
30.0
29.95
30
D
62.10
62.1
62.1
32
D
52.37
52.4
52.4
33
S
47.90
47.9
47.9
36
D
34.30
34.3
34.3
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