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1)

O O-
H H H
H
O O- O
O C O H+
OH-

O OH O OH O OH

H H
O OH+ OH
H+ OH-

2)

H
H
O
H H -O HO N
N+ H H+
H
N
H
+ H
H H
H

H NH2+
NC N
+H2O -C N H
N H
H 2O H H

HOOC N
H

H
ChemNMR H-1 Estimation

H
9.72 2.20

Estimation Quality: blue = good, magenta = medium, red = rough

10 8 6 4 2 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

H 9.72 9.60 CHO


0.12 1 -C
CH3 2.20 0.86 methyl
1.34 1 alpha -C=O
ChemNMR C-13 Estimation

O
199.5
H
27.6

Estimation Quality: blue = good, magenta = medium, red = rough

200 180 160 140 120 100 80 60 40 20 0


PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 199.5 193.0 1-carbonyl


6.5 1 -C
CH3 27.6 -2.3 aliphatic
29.9 1 alpha -C=O
ChemNMR H-1 Estimation

2.0
H
N N
H
2.0

1.45
H
3.80

Estimation Quality: blue = good, magenta = medium, red = rough

4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH3 1.45 0.86 methyl


0.45 1 beta -C+N
0.14 1 beta -N
H 3.80 1.50 methine
0.17 1 alpha -C
1.13 1 alpha -N
1.00 1 alpha -C+N
H 2.0 2.00 amine
H 2.0 2.00 amine
ChemNMR C-13 Estimation

H
117.7
N 39.4 N
H
H
19.4

Estimation Quality: blue = good, magenta = medium, red = rough

120 100 80 60 40 20 0
PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 39.4 -2.3 aliphatic


4.3 1 alpha -C+N
9.1 1 alpha -C
28.3 1 alpha -N
CH3 19.4 -2.3 aliphatic
9.1 1 alpha -C
2.4 1 beta -C+N
11.3 1 beta -N
-1.1 steric corrections
C 117.7 117.7 1-nitrile
0.0 1 -C-C

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