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This molecule with some stereoconfiguration:


General   spartan/  
Spectral Data   Additional Data   Download  
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
calc-0
spartan
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
1 D 118.6 119.995117.76117.94
2 D 119.8 116.804118.97119.52
3 D 121.9 122.31120.8121.25
4 D 112.1 107.976110.96110.93
5 S 138.1 133.017136.03136.27
6 S 128.4 123.853127.25127.32
7 S 135.7 133.501134.18135.7
8 S 107.8 103.783107.33107.8
9 T 22.4 21.065519.7521.72
10 D 61.8 49.687458.2961.8
11 T 54.5 46.357452.354.5
12 T 34.7 32.037230.8434.7
13 D 37.5 30.949935.4537.5
14 D 41.2 34.602736.741.2
15 T 62.3 53.334457.1162.3
16 T 24.4 21.716224.1624.4
17 D 53.8 46.287952.3453.8
18 D 68.7 57.90767.4768.7
19 T 33.5 28.414931.2233.5
20 S 175.4 172.287174.44175.45
21 Q 52.2 47.006451.6352.2





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse database
calc-1
spartan
Prediction 2
hose_lotusv7
1 D 117.76 118.6119.995117.94
2 D 118.97 119.8116.804119.52
3 D 120.80 121.9122.31121.25
4 D 110.96 112.1107.976110.93
5 S 136.03 138.1133.017136.27
6 S 127.25 128.4123.853127.32
7 S 134.18 135.7133.501135.7
8 S 107.33 107.8103.783107.8
9 T 19.75 22.421.065521.72
10 D 58.29 61.849.687461.8
11 T 52.30 54.546.357454.5
12 T 30.84 34.732.037234.7
13 D 35.45 37.530.949937.5
14 D 36.70 41.234.602741.2
15 T 57.11 62.353.334462.3
16 T 24.16 24.421.716224.4
17 D 52.34 53.846.287953.8
18 D 67.47 68.757.90768.7
19 T 31.22 33.528.414933.5
20 S 174.44 175.4172.287175.45
21 Q 51.63 52.247.006452.2





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse database
calc-1
spartan
Prediction 2
acd_lotusv7
1 D 117.94 118.6119.995117.76
2 D 119.52 119.8116.804118.97
3 D 121.25 121.9122.31120.8
4 D 110.93 112.1107.976110.96
5 S 136.27 138.1133.017136.03
6 S 127.32 128.4123.853127.25
7 S 135.70 135.7133.501134.18
8 S 107.80 107.8103.783107.33
9 T 21.72 22.421.065519.75
10 D 61.80 61.849.687458.29
11 T 54.50 54.546.357452.3
12 T 34.70 34.732.037230.84
13 D 37.50 37.530.949935.45
14 D 41.20 41.234.602736.7
15 T 62.30 62.353.334457.11
16 T 24.40 24.421.716224.16
17 D 53.80 53.846.287952.34
18 D 68.70 68.757.90767.47
19 T 33.50 33.528.414931.22
20 S 175.45 175.4172.287174.44
21 Q 52.20 52.247.006451.63






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