異煙酸(55-22-1)紅外圖譜(IR1)
InChI:InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
InChIKey: TWBYWOBDOCUKOW-UHFFFAOYSA-N
Smiles:C1=NC=CC(C(O)=O)=C1
-
Mass
MS-NW-2303
isonicotinic acid
C6H5NO2 (Mass of molecular ion: 123)
Source Temperature: 280 °C
Sample Temperature: 170 °C
Reservoir, 75 eV
17.0 2.4
18.0 11.8
26.0 2.9
27.0 1.4
28.0 1.1
37.0 1.9
38.0 2.2
39.0 6.2
40.0 1.3
44.0 2.7
45.0 4.4
49.0 3.2
50.0 18.9
51.0 37.7
52.0 19.6
53.0 3.1
66.0 1.1
67.0 1.5
68.0 1.3
75.0 1.5
76.0 1.8
77.0 4.6
78.0 40.9
79.0 5.1
94.0 2.3
95.0 1.2
105.0 9.6
106.0 34.8
107.0 2.7
123.0 100.0
124.0 7.0
400 MHz in DMSO-d6
400 MHz in CDCl3
-
| 1H NMR |
399.65 MHz |
| C6 H5 N O2
|
saturated in DMSO-d6
|
| isonicotinic acid
|
 |
Assign. Shift(ppm)
A 14.
B 8.794
C 7.829
|
Hz ppm Int.
3517.88 8.803 567
3516.39 8.799 404
3513.18 8.791 442
3511.90 8.788 583
3502.50 8.764 23
3131.97 7.837 1000
3130.47 7.834 577
3127.69 7.827 608
3125.98 7.822 995
-
| 1H NMR |
399.65 MHz |
| C6 H5 N O2
|
saturated in CDCl3
|
| isonicotinic acid
|
|
Assign. Shift(ppm)
A 11.
B 9.243
C 8.581
HSP-43-789 IN DMSO-D6
|
Hz ppm Int.
4214.11 10.545 43
3703.26 9.267 36
3702.71 9.265 38
3697.40 9.252 857
3690.99 9.236 919
3685.68 9.223 62
3685.13 9.221 52
3684.58 9.220 50
3684.21 9.219 43
3683.66 9.218 38
3683.11 9.216 33
3682.56 9.215 33
3437.49 8.602 38
3436.94 8.600 45
3432.91 8.590 1000
3426.50 8.574 995
3421.55 8.562 55
3420.82 8.560 45
3420.45 8.559 43
3419.54 8.557 36