Protocol of the H-1 NMR Prediction: Node Shift Base + Inc. Comment (ppm rel. to TMS) OH 3.65 2.00 ...
Protocol of the H-1 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
OH 3.65 2.00 alcohol
1.65 general corrections
CH 2.24 2.75 pyrrolidine
-0.01 1 beta -C from methine
? 1 unknown substituent(s)
-0.50 1 -C from N-CHx
CH 2.24 2.75 pyrrolidine
-0.01 1 beta -C from methine
? 1 unknown substituent(s)
-0.50 1 -C from N-CHx
CH2 1.68,1.425000 1.59 pyrrolidine
-0.04 1 beta -C from methylene
? 1 unknown substituent(s)
CH2 1.68,1.425000 1.59 pyrrolidine
-0.04 1 beta -C from methylene
? 1 unknown substituent(s)
CH 5.22 1.50 piperidine
2.47 1 alpha -O-C=O from methine
1.25 general corrections
CH2 1.83,1.575000 1.50 piperidine
-0.04 1 beta -C from methylene
0.24 1 beta -OC(=O)-C from methylene
CH2 1.83,1.575000 1.50 piperidine
-0.04 1 beta -C from methylene
0.24 1 beta -OC(=O)-C from methylene
CH 7.29 7.26 1-benzene
-0.14 1 -CC
0.17 general corrections
CH 7.29 7.26 1-benzene
-0.14 1 -CC
0.17 general corrections
CH 7.40 7.26 1-benzene
-0.05 1 -CC
0.19 general corrections
CH 7.40 7.26 1-benzene
-0.05 1 -CC
0.19 general corrections
CH 7.27 7.26 1-benzene
-0.18 1 -CC
0.19 general corrections
CH2 4.34,4.085000 1.37 methylene
2.20 1 alpha -O
0.29 1 beta -1:C*C*C*C*C*C*1
0.35 1 beta -C(=O)O-C
CH3 2.26 0.86 methyl
1.41 1 alpha -N(C)C
-0.01 general corrections
CH 3.69 1.50 methine
1.28 1 alpha -1:C*C*C*C*C*C*1
0.83 1 alpha -C(=O)OR
0.08 1 beta -O
1H NMR Coupling Constant Prediction
shift atom index coupling partner, constant and vector
3.65 1
2.24 8
9 7.0 H-C-CH-H
7 7.0 H-C-CH-H
2.24 11
10 7.0 H-C-CH-H
12 7.0 H-C-CH-H
1.55 9 diastereotopic -12.4 H-C-H
8 7.0 H-CH-C-H
10 7.1 H-CH-CH-H
1.55 10 diastereotopic -12.4 H-C-H
11 7.0 H-CH-C-H
9 7.1 H-CH-CH-H
5.22 6
7 7.0 H-C-CH-H
12 7.0 H-C-CH-H
1.70 7 diastereotopic -12.4 H-C-H
8 7.0 H-CH-C-H
6 7.0 H-CH-C-H
1.70 12 diastereotopic -12.4 H-C-H
11 7.0 H-CH-C-H
6 7.0 H-CH-C-H
7.29 21
20 7.5 H-C*C-H
17 1.5 H-C*C*C-H
19 1.5 H-C*CH*C-H
7.29 17
18 7.5 H-C*C-H
21 1.5 H-C*C*C-H
19 1.5 H-C*CH*C-H
7.40 18
17 7.5 H-C*C-H
19 7.5 H-C*C-H
20 1.5 H-C*CH*C-H
7.40 20
21 7.5 H-C*C-H
19 7.5 H-C*C-H
18 1.5 H-C*CH*C-H
7.27 19
18 7.5 H-C*C-H
20 7.5 H-C*C-H
17 1.5 H-C*CH*C-H
21 1.5 H-C*CH*C-H
4.21 2 diastereotopic -12.4 H-C-H
3 7.0 H-CH-C-H
2.26 14
3.69 3
2 7.0 H-C-CH-H