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- Chapitre V : ESSAIS D'EXTRACTION ET DE PURIFICATION DES PRINCIPES ACTIFS -
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ChemNMR H-1 Estimation
5.0
HO
5.95
5.95
O
OH O
5.0
5.0
OH
5.0
6.60 OH
6.69
O
6.51
2.0
5.68
OH
O
OH
O
OH
3.49
4.00
3.71
2.02.0 OH
5.03
OH
3.63;3.38 3.40 O
OH
3.73
2.0
2.0
3.40
3.49
3.85
1.21 2.0
Estimation Quality: blue = good, magenta = medium, red = rough
6
Protocol of the H-1 NMR Prediction:
5
Node Shift Base + Inc. Comment (ppm rel. to TMS)
CH 5.95 7.26 1-benzene
-0.53 1 -O
-0.53 1 -O
0.19 1 -C=O
-0.44 1 -O
CH 5.95 7.26 1-benzene
-0.53 1 -O
-0.44 1 -O
0.19 1 -C=O
-0.53 1 -O
OH 5.0 5.00 aromatic C-OH
OH 5.0 5.00 aromatic C-OH
CH 6.69 7.26 1-benzene
0.04 1 -C=C
-0.17 1 -O
-0.44 1 -O
CH 6.51 7.26 1-benzene
-0.05 1 -C=C
-0.53 1 -O
-0.17 1 -O
CH 6.60 7.26 1-benzene
0.04 1 -C=C
-0.17 1 -O
-0.53 1 -O
OH 5.0 5.00 aromatic C-OH
OH 5.0 5.00 aromatic C-OH
CH 3.40 1.60 tetrahydropyran
1.73 1 alpha -O from methine
0.08 1 beta -O from methine
-0.01 1 beta -C from methine
CH 3.49 1.60 tetrahydropyran
1.73 1 alpha -O from methine
0.08 1 beta -O from methine
0.08 1 beta -O from methine
CH 3.71 1.60 tetrahydropyran
1.73 1 alpha -O from methine
0.08 1 beta -O from methine
0.30 1 beta -O-C=C from methine
CH 5.68 3.60 tetrahydropyran
2.00 1 alpha -O-C=C from methine
0.08 1 beta -O from methine
CH 4.00 3.60 tetrahydropyran
0.08 1 beta -O from methine
0.32 1 beta -O-C from methine
OH 2.0 2.00 alcohol
CH2 3.63;3.38 1.37 methylene
2.04 1 alpha -O-C
0.13 1 beta -O-C
-0.04 1 beta -C
OH 2.0 2.00 alcohol
OH 2.0 2.00 alcohol
CH 5.03 3.60 tetrahydropyran
1.35 1 alpha -O-C from methine
0.08 1 beta -O from methine
CH 3.73 1.60 tetrahydropyran
1.73 1 alpha -O from methine
0.32 1 beta -O-C from methine
0.08 1 beta -O from methine
CH 3.49 1.60 tetrahydropyran
1.73 1 alpha -O from methine
0.08 1 beta -O from methine
0.08 1 beta -O from methine
CH 3.85 3.60 tetrahydropyran
0.17 1 alpha -C from methine
0.08 1 beta -O from methine
CH 3.40 1.60 tetrahydropyran
1.73 1 alpha -O from methine
0.08 1 beta -O from methine
-0.01 1 beta -C from methine
CH3 1.21 0.86 methyl
0.25 1 beta -O-C
0.10 1 beta -C-R
OH 2.0 2.00 alcohol
OH 2.0 2.00 alcohol
OH 2.0 2.00 alcohol
4
PPM
3
2
1
0
91