4-氨基水楊酸(65-49-6)Raman光譜
InChI:InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
InChIKey: WUBBRNOQWQTFEX-UHFFFAOYSA-N
Smiles:C(O)(=O)C1=CC=C(N)C=C1O
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Mass
MS-NW-0199
4-aminosalicylic acid
C7H7NO3 (Mass of molecular ion: 153)
Source Temperature: 200 °C
Sample Temperature: 0 °C
Direct, 75 eV
26.0 1.2
27.0 4.7
28.0 7.4
29.0 1.9
37.0 2.6
38.0 5.5
38.5 1.5
39.0 9.3
39.5 3.9
40.0 4.3
41.0 6.1
42.0 2.1
44.0 5.1
45.0 3.0
49.0 1.2
50.0 5.5
51.0 12.7
52.0 24.4
53.0 12.9
53.5 11.4
54.0 4.8
55.0 2.1
61.0 1.8
62.0 3.9
62.5 4.3
63.0 6.3
64.0 2.4
65.0 2.5
66.0 2.5
67.0 1.1
67.5 1.0
68.0 8.6
76.0 1.6
77.0 1.6
78.0 10.6
79.0 74.2
80.0 21.9
81.0 5.1
82.0 1.1
96.0 1.3
106.0 5.0
107.0 57.5
108.0 7.3
109.0 15.4
110.0 1.2
124.0 2.2
134.0 1.1
135.0 100.0
136.0 16.7
137.0 1.3
152.0 1.4
153.0 82.0
154.0 7.4
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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| 1H NMR |
89.56 MHz |
| C7 H7 N O3
|
0.041 g : 0.5 ml DMSO-d6
|
| 4-aminosalicylic acid
|
 |
Assign. Shift(ppm)
A 7.454
B 6.5
C 6.12
D 6.01
J(A,C)=8.6HZ. J(B,C)=2.1HZ.
|
Hz ppm Int.
672.17 7.506 570
663.57 7.410 638
583.59 6.517 95
553.13 6.177 375
550.98 6.153 478
544.63 6.082 280
542.48 6.058 550
538.96 6.018 1000
536.82 5.994 622
531.74 5.938 139
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| 1H NMR |
399.65 MHz |
| C7 H7 N O3
|
0.039 g : 0.5 ml DMSO-d6
|
| 4-aminosalicylic acid
|
|
Assign. Shift(ppm)
A 7.460
B 6.118
C 6.005
|
Hz ppm Int.
2985.98 7.472 890
2977.19 7.450 925
2450.77 6.133 481
2448.57 6.127 538
2441.98 6.111 472
2439.96 6.106 536
2400.95 6.008 1000
2398.93 6.003 962
OXIDATION WITH PERBENZOIC ACID