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Details
Spectral Data
Additional Data
Download
Type: 13C 100
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1
D
120.1
120.1
119.85
2
D
120.2
120.2
120.0
3
D
124.9
124.9
124.6
4
D
112.2
112.2
112.0
5
S
139.1
139.1
138.7
6
S
125.4
125.4
125.35
7
S
117.1
117.1
117.1
8
S
126.8
126.8
126.8
9
T
18.9
18.9
18.9
10
S
143.3
143.3
143.3
11
T
40.1
40.1
40.1
12
D
93.5
93.5
93.5
13
S
149.0
149.0
149.0
14
S
103.1
103.1
103.1
15
S
158.4
158.4
158.4
16
S
115.1
115.1
115.1
17
D
149.2
149.2
149.2
18
S
156.8
156.8
156.8
19
D
127.6
127.6
127.6
20
T
117.9
117.9
117.9
Spectral Data
Additional Data
Download
Type: 1H 400
Atom
Mult.(coupling const.)
Meas.
Shift
1-H
d
7.66
2-H
t
7.11
3-H
t
7.30
4-H
d
7.48
9-H
t;t
3.11
11-H
t;t
4.31
12-H
s
6.92
17-H
s
7.94
19-H
dd
6.70
20-H
dd;dd
5.43, 5.69
21-H
s
11.98
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1
D
120.1
120.1
119.85
2
D
120.2
120.2
120.0
3
D
124.9
124.9
124.6
4
D
112.2
112.2
112.0
5
S
139.1
139.1
138.7
6
S
125.4
125.4
125.35
7
S
117.1
117.1
117.1
8
S
126.8
126.8
126.8
9
T
18.9
18.9
18.9
10
S
143.3
143.3
143.3
11
T
40.1
40.1
40.1
12
D
93.5
93.5
93.5
13
S
149.0
149.0
149.0
14
S
103.1
103.1
103.1
15
S
158.4
158.4
158.4
16
S
115.1
115.1
115.1
17
D
149.2
149.2
149.2
18
S
156.8
156.8
156.8
19
D
127.6
127.6
127.6
20
T
117.9
117.9
117.9
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1
D
119.85
120.1
120.1
2
D
120.00
120.2
120.2
3
D
124.60
124.9
124.9
4
D
112.00
112.2
112.2
5
S
138.70
139.1
139.1
6
S
125.35
125.4
125.4
7
S
117.10
117.1
117.1
8
S
126.80
126.8
126.8
9
T
18.90
18.9
18.9
10
S
143.30
143.3
143.3
11
T
40.10
40.1
40.1
12
D
93.50
93.5
93.5
13
S
149.00
149.0
149.0
14
S
103.10
103.1
103.1
15
S
158.40
158.4
158.4
16
S
115.10
115.1
115.1
17
D
149.20
149.2
149.2
18
S
156.80
156.8
156.8
19
D
127.60
127.6
127.6
20
T
117.90
117.9
117.9
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