2-吲哚甲酸(1477-50-5)核磁图(13CNMR)
InChI:InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N
Smiles:N1C2=C(C=CC=C2)C=C1C(O)=O
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Mass
MS-NW-7650
2-indolecarboxylic acid
C9H7NO2 (Mass of molecular ion: 161)
Source Temperature: 180 °C
Sample Temperature: 140 °C
Direct, 75 eV
27.0 1.0
28.0 1.5
37.0 1.9
38.0 3.8
39.0 9.0
40.0 1.0
44.0 1.0
45.0 1.8
50.0 4.5
51.0 4.5
52.0 2.0
57.5 4.4
58.0 2.8
61.0 2.7
62.0 9.6
63.0 15.5
64.0 4.1
65.0 2.0
71.5 5.6
72.0 1.2
74.0 1.4
75.0 1.5
76.0 1.6
77.0 3.3
78.0 1.0
80.5 2.5
85.0 1.0
86.0 2.0
87.0 4.2
88.0 11.4
89.0 28.0
90.0 4.4
104.0 1.0
114.0 12.0
115.0 88.3
116.0 11.8
117.0 2.5
132.0 2.0
142.0 1.2
143.0 100.0
144.0 12.3
145.0 1.0
160.0 1.5
161.0 69.1
162.0 7.4
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C9 H7 N O2
|
0.037 g : 0.5 ml DMSO-d6
|
| 2-indolecarboxylic acid
|
 |
Assign. Shift(ppm)
A 13.0
B 11.8
C 7.669
D 7.480
E 7.261
F 7.139
G 7.081
|
Hz ppm Int.
5189.53 12.986 290
4716.22 11.801 516
3068.72 7.679 659
3060.81 7.659 710
2994.35 7.493 642
2993.71 7.491 608
2986.23 7.473 782
2985.38 7.470 737
2910.16 7.282 412
2909.09 7.280 401
2903.11 7.265 558
2902.04 7.262 710
2900.76 7.259 385
2894.78 7.244 443
2893.71 7.241 402
2854.39 7.143 964
2853.54 7.141 979
2852.26 7.137 1000
2851.61 7.136 850
2837.72 7.101 498
2836.87 7.099 481
2830.89 7.084 522
2829.82 7.081 789
2828.96 7.079 510
2822.77 7.064 417
2821.91 7.061 372
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| 1H NMR |
89.56 MHz |
| C9 H7 N O2
|
0.043 g : 0.5 ml DMSO-d6
|
| 2-indolecarboxylic acid
|
|
Assign. Shift(ppm)
A *1 13.
B *1 11.8
C 7.661
D 7.479
E 7.25
F 7.14
G 7.10
J(C,G)=7.6HZ
J(D,E)=8.1HZ
|
Hz ppm Int.
1054.70 11.777 268
690.77 7.713 284
683.68 7.634 366
683.17 7.629 384
682.31 7.619 367
678.47 7.576 67
678.04 7.571 68
675.99 7.548 210
675.13 7.539 242
674.54 7.532 233
671.37 7.497 63
667.87 7.458 425
666.50 7.442 478
658.22 7.350 260
656.76 7.334 316
654.03 7.303 68
653.52 7.298 72
651.46 7.275 496
650.01 7.258 424
648.65 7.243 167
646.59 7.220 69
645.83 7.212 66
643.52 7.186 361
640.95 7.157 1000
640.10 7.148 786
639.33 7.139 801
638.90 7.134 813
637.96 7.124 642
634.20 7.082 284
633.18 7.070 382
631.81 7.055 387
629.33 7.027 102
628.48 7.018 87
626.43 6.995 204
625.06 6.980 174