喹啉-3-羧酸(6480-68-8)红外图谱(IR1)
InChI:InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)
InChIKey: DJXNJVFEFSWHLY-UHFFFAOYSA-N
Smiles:N1C2C(=CC=CC=2)C=C(C(O)=O)C=1
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Mass
MS-NW-7168
3-quinolinecarboxylic acid
C10H7NO2 (Mass of molecular ion: 173)
Source Temperature: 160 °C
Sample Temperature: 120 °C
Direct, 75 eV
17.0 1.8
18.0 9.0
27.0 1.1
28.0 1.5
37.0 1.3
38.0 2.0
39.0 2.7
45.0 1.8
49.0 1.3
50.0 8.0
50.5 1.1
51.0 9.2
52.0 2.1
53.0 1.0
61.0 1.5
62.0 2.8
63.0 4.5
64.0 6.2
64.5 1.0
73.0 1.1
74.0 6.4
75.0 12.8
76.0 5.3
77.0 3.6
77.5 2.2
78.0 2.4
86.5 4.2
87.0 1.3
89.0 2.8
90.0 2.0
98.0 1.2
99.0 1.7
100.0 3.4
101.0 20.6
102.0 4.9
103.0 1.1
117.0 1.2
127.0 33.3
128.0 43.9
129.0 5.8
144.0 1.5
145.0 1.5
155.0 32.2
156.0 24.7
157.0 3.2
172.0 1.0
173.0 100.0
174.0 12.1
175.0 1.1
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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| 1H NMR |
89.56 MHz |
| C10 H7 N O2
|
0.048 g : 0.5 ml DMSO-d6
|
| 3-quinolinecarboxylic acid
|
 |
Assign. Shift(ppm)
A 13.
B 9.398
C 9.017
D 8.23
E 8.14
F *1 7.95
G *1 7.75
D,E,F AND G WERE CONFIRMED BY LAOCN PROGRAM.
|
Hz ppm Int.
842.87 9.412 920
840.72 9.388 1000
808.79 9.031 941
808.30 9.026 949
806.64 9.007 874
741.70 8.282 431
740.63 8.270 416
739.84 8.261 428
736.52 8.224 387
734.28 8.199 925
732.03 8.174 657
728.13 8.131 751
727.34 8.122 822
726.56 8.113 750
724.02 8.085 135
722.46 8.067 106
721.97 8.062 108
719.82 8.038 495
718.16 8.019 576
715.92 7.994 123
713.18 7.964 887
711.52 7.945 661
709.77 7.926 260
707.91 7.905 92
704.88 7.871 507
703.03 7.850 431
700.78 7.825 658
699.22 7.808 592
696.97 7.783 108
696.09 7.773 98
694.04 7.750 371
692.77 7.736 520
691.31 7.719 440
688.09 7.684 70
686.23 7.663 245
684.67 7.645 220
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| 1H NMR |
399.65 MHz |
| C10 H7 N O2
|
0.039 g : 0.5 ml DMSO-d6
|
| 3-quinolinecarboxylic acid
|
|
Assign. Shift(ppm)
A 13.
B 9.398
C 9.024
D 8.232
E 8.159
F 7.952
G 7.752
|
Hz ppm Int.
3756.84 9.401 1000
3754.88 9.396 960
3607.42 9.027 849
3605.71 9.023 800
3294.92 8.245 495
3294.19 8.243 493
3286.62 8.224 544
3285.64 8.222 522
3265.63 8.172 523
3257.08 8.150 636
3186.77 7.974 353
3185.30 7.971 357
3179.69 7.957 457
3178.22 7.953 631
3176.76 7.949 336
3171.39 7.936 359
3169.92 7.932 331
3105.96 7.772 377
3104.74 7.769 371
3098.88 7.754 405
3097.90 7.752 614
3096.68 7.749 400
3090.82 7.734 311
3089.84 7.732 289