吡啶-2,6-二甲酸(499-83-2)Raman光譜
InChI:InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKey: WJJMNDUMQPNECX-UHFFFAOYSA-N
Smiles:C1(C(O)=O)=NC(C(O)=O)=CC=C1
-
Mass
MS-NW-0465
2,6-pyridinedicarboxylic acid
C7H5NO4 (Mass of molecular ion: 167)
Source Temperature: 160 °C
Sample Temperature: 130 °C
Direct, 75 eV
18.0 4.5
26.0 2.9
27.0 4.6
28.0 3.2
29.0 1.1
37.0 1.7
38.0 3.0
38.5 1.3
39.0 7.3
40.0 1.2
41.0 2.8
43.0 2.8
44.0 2.4
45.0 11.7
49.0 2.7
50.0 16.2
51.0 26.0
52.0 13.5
52.5 1.2
53.0 3.8
55.0 2.8
56.0 1.0
57.0 2.9
60.0 2.2
65.0 1.3
66.0 4.8
67.0 1.6
68.0 1.2
69.0 3.4
70.0 1.2
71.0 1.6
73.0 2.6
75.0 3.9
76.0 8.1
77.0 63.7
78.0 17.7
79.0 3.5
81.0 1.7
83.0 1.8
85.0 1.1
93.0 1.1
94.0 6.7
95.0 1.1
97.0 1.5
104.0 1.3
105.0 77.0
106.0 5.9
122.0 8.8
123.0 100.0
124.0 7.2
129.0 1.3
150.0 1.6
400 MHz in DMSO-d6
90 MHz in DMSO-d6
-
| 1H NMR |
399.65 MHz |
| C7 H5 N O4
|
0.038 g : 0.5 ml DMSO-d6
|
| 2,6-pyridinedicarboxylic acid
|
 |
Assign. Shift(ppm)
A 8.291
B 8.238
|
Hz ppm Int.
3319.34 8.306 351
3317.38 8.301 455
3310.79 8.285 1000
3297.85 8.252 417
3291.63 8.237 269
3288.94 8.230 190
3282.71 8.214 133
-
| 1H NMR |
89.56 MHz |
| C7 H5 N O4
|
0.045 g : 0.5 ml DMSO-d6
|
| 2,6-pyridinedicarboxylic acid
|
|
Assign. Shift(ppm)
A 13.1
B 8.28
C 8.23
B AND C WERE CONFIRMED BY LAOCN PROGRAM.
|
Hz ppm Int.
1185.30 13.235 24
750.68 8.382 26
743.26 8.300 204
740.33 8.267 1000
736.76 8.227 162