2-吡啶甲酸(98-98-6)ESR圖譜
InChI:InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
Smiles:C1(C(O)=O)=NC=CC=C1
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Mass
MS-NW-1380
2-pyridinecarboxylic acid
C6H5NO2 (Mass of molecular ion: 123)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
18.0 1.5
26.0 7.5
27.0 7.3
28.0 5.5
36.0 1.2
37.0 2.5
38.0 4.1
38.5 1.2
39.0 8.7
44.0 17.3
45.0 3.4
49.0 3.8
50.0 17.1
51.0 39.0
52.0 58.4
53.0 7.5
75.0 2.4
76.0 3.1
77.0 2.9
78.0 38.8
79.0 100.0
80.0 6.0
106.0 1.3
parameter in DMSO-d6
400 MHz in DMSO-d6
in CDCl3
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| 1H NMR |
300 MHz |
| C6 H5 N O2
|
30 % in DMSO
|
| 2-pyridinecarboxylic acid
|
 |
Parameter ppm Hz
D(A) 9.01
D(B) 7.86
D(C) 8.18
D(D) 8.35
J(A,B) 5.0
J(A,C) 2.0
J(A,D) 1.0
J(B,C) 8.0
J(B,D) 1.0
J(C,D) 8.0
D(E) 12.11
BRUEGEL,W. Z.ELEKTROCHEM.BER.BUNSENGES.PHYS.CHEM.
66, 159 (1962)
|
Hz ppm Int.
3633.01 12.110 1000
2706.98 9.023 162
2706.02 9.020 185
2705.07 9.017 189
2704.11 9.014 175
2702.01 9.007 175
2701.02 9.003 191
2700.06 9.000 191
2699.11 8.997 170
2509.34 8.364 254
2508.39 8.361 158
2502.23 8.341 218
2501.35 8.338 346
2500.40 8.335 211
2462.81 8.209 146
2460.86 8.203 145
2454.86 8.183 268
2452.88 8.176 264
2446.88 8.156 128
2444.93 8.150 125
2364.83 7.883 167
2363.79 7.879 167
2359.78 7.866 170
2358.83 7.863 172
2356.84 7.856 155
2355.89 7.853 148
2351.87 7.840 139
2350.84 7.836 137
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| 1H NMR |
399.65 MHz |
| C6 H5 N O2
|
0.040 g : 0.5 ml DMSO-d6
|
| 2-pyridinecarboxylic acid
|
|
Assign. Shift(ppm)
A 8.756
B 8.101
C 8.029
D 7.666
|
Hz ppm Int.
3502.69 8.765 612
3501.95 8.763 628
3500.98 8.761 567
3498.78 8.755 524
3498.05 8.753 618
3497.07 8.751 608
3496.34 8.749 543
3243.65 8.117 378
3242.68 8.114 600
3241.46 8.111 462
3235.84 8.097 656
3234.86 8.095 1000
3233.89 8.092 727
3216.80 8.050 496
3215.09 8.045 513
3209.23 8.031 743
3207.52 8.026 765
3201.42 8.011 335
3199.71 8.007 347
3070.56 7.684 425
3069.34 7.681 487
3065.92 7.672 447
3064.70 7.669 511
3063.23 7.665 475
3062.01 7.662 441
3058.35 7.653 394
3057.13 7.650 414
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1HNMR (400 MHz, CDCl3) δ 8.83 (d, J = 4.68 Hz, 1H),
8.32 (d, J = 7.76 Hz, 1H), 8.04 (td, J = 7.72, 1.64 Hz, 1H), 7.76(m, 1H), 7.31(s,
1H);
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13CNMR (100MHz, CDCl3) δ 164.69, 148.10, 146.70, 138.60, 127.83,
124.26.
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UV IRRAD. OF NA SALT IN H2O RICH MIXED SOLV.