2-吡啶甲酰胺(1452-77-3)Raman光譜
InChI:InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
InChIKey: IBBMAWULFFBRKK-UHFFFAOYSA-N
Smiles:C1(C(N)=O)=NC=CC=C1
-
Mass
MS-NW-1411
2-pyridinecarboxamide
C6H6N2O (Mass of molecular ion: 122)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
16.0 1.2
26.0 4.0
27.0 5.8
28.0 4.0
37.0 1.5
38.0 2.3
39.0 4.5
44.0 9.3
49.0 2.0
50.0 9.8
51.0 23.0
52.0 35.8
53.0 4.3
67.0 1.0
75.0 1.4
76.0 2.2
77.0 1.9
78.0 27.7
79.0 100.0
80.0 5.7
104.0 1.3
122.0 30.1
123.0 2.4
90 MHz in CDCl3
parameter in DMSO-d6
-
| 1H NMR |
89.56 MHz |
| C6 H6 N2 O
|
0.043 g : 0.5 ml CDCl3
|
| 2-pyridinecarboxamide
|
 |
Assign. Shift(ppm)
A 8.579
B 8.214
C *1 7.9
D 7.859
E 7.450
F *1 6.7
|
Hz ppm Int.
772.13 8.622 441
771.19 8.611 526
770.38 8.602 525
769.44 8.592 522
767.38 8.569 508
766.44 8.558 565
765.63 8.549 544
764.69 8.539 532
741.56 8.281 424
740.56 8.269 533
740.19 8.265 544
739.25 8.255 453
733.75 8.193 695
732.75 8.182 867
732.44 8.179 844
731.44 8.168 677
712.06 7.951 660
710.31 7.932 651
704.50 7.867 1000
702.75 7.847 949
696.69 7.780 589
694.94 7.760 553
673.25 7.518 761
671.81 7.502 792
668.50 7.465 690
667.13 7.449 731
665.69 7.433 561
664.31 7.418 506
660.94 7.380 494
659.56 7.365 476
-
| 1H NMR |
300 MHz |
| C6 H6 N2 O
|
30 % in DMSO
|
| 2-pyridinecarboxamide
|
|
Parameter ppm Hz
D(A) 8.89
D(B) 7.81
D(C) 8.22
D(D) 8.43
J(A,B) 4.5
J(A,C) 2.1
J(A,D) 0.8
J(B,C) 7.4
J(B,D) 1.2
J(C,D) 8.1
D(E) 8.5
D(F) 8.1
J(E,F) 0.0
BRUEGEL,W. Z.ELEKTROCHEM.BER.BUNSENGES.PHYS.CHEM.
66, 159 (1962)
H(E) AND H(F) ARE BROAD.
|
Hz ppm Int.
2670.64 8.902 173
2669.96 8.900 185
2668.57 8.895 193
2667.89 8.893 192
2666.16 8.887 192
2665.48 8.885 196
2664.10 8.880 192
2663.42 8.878 182
2550.00 8.500 1000
2533.30 8.444 231
2525.21 8.417 297
2474.64 8.249 144
2472.55 8.242 143
2467.19 8.224 199
2465.12 8.217 202
2459.16 8.197 128
2457.07 8.190 124
2430.00 8.100 1000
2349.40 7.831 159
2348.23 7.827 159
2344.91 7.816 161
2343.72 7.812 166
2342.04 7.807 155
2340.85 7.803 146
2337.53 7.792 139
2336.36 7.788 136