皮考林羧酸 N-氧化物(824-40-8)核磁圖(1HNMR)
InChI:InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)
InChIKey: FHYMLBVGNFVFBT-UHFFFAOYSA-N
Smiles:C1(C(O)=O)[N+]([O-])=CC=CC=1
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Mass
MS-NW-6794
2-pyridinecarboxylic acid N-oxide
C6H5NO3 (Mass of molecular ion: 139)
Source Temperature: 170 °C
Sample Temperature: 110 °C
Direct, 75 eV
17.0 2.4
18.0 10.1
26.0 3.6
27.0 7.0
28.0 5.1
29.0 1.4
30.0 2.3
37.0 4.0
38.0 8.0
39.0 19.7
40.0 2.9
41.0 1.5
44.0 6.2
45.0 4.5
49.0 2.6
50.0 8.9
51.0 27.9
52.0 12.1
53.0 2.7
61.0 3.0
62.0 3.5
63.0 6.8
64.0 1.9
66.0 2.0
75.0 1.5
76.0 2.0
77.0 1.7
78.0 100.0
79.0 12.7
95.0 64.9
96.0 4.1
139.0 27.4
140.0 2.1
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C6 H5 N O3
|
0.027 g : 0.5 ml CDCl3
|
| 2-pyridinecarboxylic acid N-oxide
|
 |
Assign. Shift(ppm)
A 17.9
B 8.464
C 8.409
D 7.748
E 7.685
|
Hz ppm Int.
7158.93 17.913 49
3408.69 8.530 32
3408.20 8.528 32
3407.47 8.527 33
3406.74 8.525 32
3405.03 8.521 37
3403.56 8.517 40
3402.59 8.514 41
3402.10 8.513 42
3399.41 8.506 54
3398.93 8.505 58
3397.95 8.503 62
3397.22 8.501 68
3387.94 8.478 691
3386.23 8.473 750
3383.06 8.466 337
3380.13 8.458 755
3378.42 8.454 789
3371.09 8.436 147
3364.26 8.419 960
3357.91 8.403 1000
3348.39 8.379 62
3346.68 8.375 50
3345.70 8.372 46
3344.73 8.370 42
3343.75 8.367 40
3343.02 8.365 36
3342.29 8.364 33
3341.55 8.362 31
3122.31 7.813 30
3121.58 7.811 32
3120.12 7.808 32
3118.90 7.805 34
3118.16 7.803 37
3117.43 7.801 40
3116.70 7.799 41
3115.97 7.797 44
3114.75 7.794 48
3113.53 7.791 53
3112.30 7.788 59
3106.20 7.773 405
3105.22 7.770 428
3098.39 7.753 922
3097.66 7.751 958
3090.58 7.734 661
3089.84 7.732 661
3083.74 7.717 149
3083.25 7.715 150
3082.52 7.714 155
3078.37 7.703 510
3076.42 7.698 567
3070.31 7.683 714
3064.45 7.668 359
3062.50 7.663 323
3056.40 7.648 66
3055.91 7.647 58
3054.93 7.645 51
3053.22 7.640 43
3052.73 7.639 40
3051.76 7.637 35
3051.03 7.635 32
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| 1H NMR |
89.56 MHz |
| C6 H5 N O3
|
0.039 g : 0.5 ml DMSO-d6
|
| 2-pyridinecarboxylic acid N-oxide
|
|
Assign. Shift(ppm)
A 8.75
B 8.33
C 7.99
D 7.91
|
Hz ppm Int.
787.72 8.796 394
785.30 8.769 299
784.97 8.765 284
783.21 8.746 561
780.02 8.710 461
751.66 8.393 291
747.49 8.347 399
746.83 8.339 397
745.07 8.320 247
744.63 8.315 263
744.30 8.311 262
741.66 8.282 489
714.84 7.982 878
712.64 7.958 579
709.56 7.923 1000
705.82 7.881 712