3-吡啶甲醛(500-22-1)红外图谱(IR1)
InChI:InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
InChIKey: QJZUKDFHGGYHMC-UHFFFAOYSA-N
Smiles:C1=NC=CC=C1C=O
-
Mass
MS-NW-2726
nicotinaldehyde
C6H5NO (Mass of molecular ion: 107)
Source Temperature: 270 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
26.0 5.2
27.0 3.1
28.0 3.5
29.0 5.2
37.0 2.7
38.0 3.4
39.0 4.4
49.0 3.8
50.0 19.5
51.0 45.0
52.0 28.5
53.0 5.0
62.0 1.0
63.0 1.2
75.0 1.6
76.0 1.9
77.0 1.8
78.0 74.4
79.0 7.8
106.0 50.2
107.0 100.0
108.0 7.2
parameter in DMSO-d6
90 MHz in CDCl3
-
| 1H NMR |
300 MHz |
| C6 H5 N O
|
30 % in DMSO
|
| nicotinaldehyde
|
 |
Parameter ppm Hz
D(A) 9.04
D(B) 8.17
D(C) 7.50
D(D) 8.79
J(A,B) 2.1
J(A,C) 0.8
J(A,D) 0.5
J(B,C) 8.1
J(B,D) 1.8
J(C,D) 5.0
D(E) 10.14
BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.)
66, 159 (1962)
|
Hz ppm Int.
3041.99 10.140 1000
2713.02 9.043 351
2711.04 9.037 359
2640.35 8.801 219
2638.70 8.796 227
2635.38 8.785 233
2633.73 8.779 228
2457.08 8.190 140
2455.12 8.184 237
2453.19 8.177 139
2448.97 8.163 155
2447.04 8.157 256
2445.09 8.150 147
2256.77 7.523 175
2256.14 7.520 175
2251.78 7.506 176
2251.13 7.504 178
2248.69 7.496 170
2248.04 7.493 167
2243.68 7.479 158
2243.05 7.477 157
-
| 1H NMR |
89.56 MHz |
| C6 H5 N O
|
0.05 ml : 0.5 ml CDCl3
|
| nicotinaldehyde
|
|
Assign. Shift(ppm)
A 10.15
B 9.11
C 8.87
D 8.20
E 7.53
|
Hz ppm Int.
909.38 10.154 1000
908.94 10.149 934
817.02 9.123 290
816.21 9.114 305
814.89 9.099 324
814.09 9.090 308
797.39 8.904 252
795.56 8.883 275
792.55 8.850 274
790.72 8.829 292
740.33 8.267 245
738.50 8.246 303
736.38 8.223 228
732.50 8.179 317
730.66 8.159 384
728.54 8.135 283
680.49 7.599 198
679.98 7.593 232
679.61 7.589 222
679.03 7.582 187
675.66 7.545 184
675.15 7.539 214
674.78 7.535 204
674.19 7.528 175
672.58 7.510 160
672.07 7.505 195
671.70 7.501 182
671.19 7.495 151
667.75 7.456 142
667.24 7.451 179
666.87 7.447 171
666.36 7.441 151