N-甲基蒽(119-68-6)ESR图谱
InChI:InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKey: WVMBPWMAQDVZCM-UHFFFAOYSA-N
Smiles:C(O)(=O)C1=CC=CC=C1NC
-
Mass
MS-NW-4863
o-(methylamino)benzoic acid
C8H9NO2 (Mass of molecular ion: 151)
Source Temperature: 270 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
15.0 1.8
18.0 1.3
27.0 2.1
28.0 4.3
30.0 14.5
37.0 1.1
38.0 2.2
39.0 6.5
44.0 1.6
45.0 1.0
50.0 3.8
51.0 9.9
52.0 3.5
52.5 1.5
53.0 1.4
62.0 1.1
63.0 4.1
64.0 5.2
65.0 5.1
66.0 1.6
66.5 2.0
74.0 1.2
75.0 1.3
76.0 2.8
77.0 31.0
78.0 31.8
79.0 6.6
90.0 2.2
91.0 3.6
92.0 7.9
93.0 1.2
103.0 1.0
104.0 70.0
105.0 77.8
106.0 13.9
107.0 3.7
119.0 1.2
132.0 22.4
133.0 24.1
134.0 4.3
150.0 1.0
151.0 100.0
152.0 9.3
90 MHz in CDCl3
400 MHz in DMSO-d6
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| 1H NMR |
89.56 MHz |
| C8 H9 N O2
|
0.047 g : 0.5 ml CDCl3
|
| o-(methylamino)benzoic acid
|
 |
Assign. Shift(ppm)
A 10.1
B 7.809
C 7.379
D 6.71
E 6.57
F 2.839
|
Hz ppm Int.
704.52 7.867 133
702.76 7.847 150
696.61 7.779 155
696.31 7.775 154
694.85 7.759 168
670.24 7.484 79
668.41 7.464 77
663.21 7.406 110
661.60 7.388 159
659.99 7.370 107
654.71 7.311 127
652.95 7.291 111
602.20 6.724 185
599.78 6.697 32
599.41 6.693 33
599.12 6.690 32
595.83 6.653 169
594.58 6.639 224
591.28 6.603 41
588.72 6.574 144
587.84 6.564 177
586.89 6.554 113
580.88 6.486 91
579.79 6.474 76
254.37 2.841 1000
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| 1H NMR |
399.65 MHz |
| C8 H9 N O2
|
0.041 g : 0.5 ml DMSO-d6
|
| o-(methylamino)benzoic acid
|
|
Assign. Shift(ppm)
A 7.816
B 7.387
C 6.687
D 6.575
E 2.842
|
Hz ppm Int.
3128.85 7.829 120
3127.20 7.825 119
3120.97 7.810 125
3119.14 7.805 120
2961.07 7.410 67
2959.42 7.406 66
2953.93 7.392 78
2952.46 7.388 118
2950.81 7.384 73
2945.50 7.371 75
2943.85 7.367 69
2676.61 6.698 121
2675.88 6.696 124
2668.00 6.676 115
2634.67 6.593 76
2633.57 6.590 71
2627.52 6.575 96
2626.61 6.573 130
2619.65 6.555 71
2618.55 6.553 63
1136.00 2.843 1000
OXIDATION WITH PBA IN DIOXANE
OXIDATION WITH PBA IN ETHANOL