5-硝基異喹啉(607-32-9)紅外圖譜(IR1)
InChI:InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H
InChIKey: PYGMPFQCCWBTJQ-UHFFFAOYSA-N
Smiles:C1C2=C(C([N+]([O-])=O)=CC=C2)C=CN=1
-
Mass
MS-NW-6732
5-nitroisoquinoline
C9H6N2O2 (Mass of molecular ion: 174)
Source Temperature: 160 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
16.0 1.4
17.0 1.4
18.0 2.3
26.0 5.4
27.0 4.3
28.0 6.4
29.0 1.2
30.0 28.6
36.0 1.5
37.0 12.6
38.0 15.6
39.0 16.3
40.0 2.6
41.0 1.2
46.0 6.1
48.0 1.2
49.0 8.4
49.5 1.1
50.0 40.0
51.0 55.0
52.0 8.1
53.0 1.5
60.0 2.5
61.0 16.1
62.0 29.0
63.0 40.8
64.0 7.2
65.0 3.1
72.0 1.0
73.0 8.2
74.0 66.0
75.0 99.0
76.0 19.2
77.0 26.4
78.0 4.5
81.0 5.7
84.0 1.0
85.0 3.3
86.0 6.2
87.0 7.6
88.0 7.9
89.0 61.2
90.0 10.3
91.0 36.1
92.0 4.5
97.0 2.9
98.0 14.6
99.0 10.1
100.0 14.2
101.0 69.7
102.0 14.3
103.0 11.8
104.0 2.2
114.0 2.4
115.0 3.3
116.0 100.0
117.0 14.6
118.0 6.9
119.0 7.6
126.0 1.1
127.0 7.7
128.0 38.5
129.0 6.6
130.0 2.8
144.0 8.5
145.0 2.9
146.0 1.5
147.0 7.7
158.0 1.2
173.0 1.5
174.0 36.6
175.0 4.4
parameter in CDCl3
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C9 H6 N2 O2
|
10 % in CDCl3
|
| 5-nitroisoquinoline
|
 |
Parameter ppm Hz
D(A) 9.39
D(B) 8.75
D(C) 8.46
D(D) 8.59
D(E) 7.72
D(F) 8.36
J(B,C) 5.8
J(B,D) 0.0
J(B,E) 0.0
J(B,F) 0.0
J(C,D) 0.0
J(C,E) 0.0
J(C,F) 0.8
J(D,E) 8.5
J(D,F) 1.8
J(E,F) 8.5
ARMAREGO,W.L.F. & BATTERHAM,T.J. J.CHEM.SOC. B 1966 750
|
Hz ppm Int.
2817.01 9.390 1000
2627.99 8.760 469
2622.21 8.741 535
2582.23 8.607 247
2580.44 8.601 259
2573.74 8.579 263
2571.95 8.573 277
2541.18 8.471 313
2540.44 8.468 324
2535.39 8.451 274
2534.64 8.449 285
2513.62 8.379 157
2512.85 8.376 161
2511.83 8.373 162
2511.07 8.370 145
2505.11 8.350 172
2504.35 8.348 179
2503.32 8.344 175
2502.58 8.342 157
2324.33 7.748 271
2315.85 7.719 500
2307.36 7.691 232
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| 1H NMR |
89.56 MHz |
| C9 H6 N2 O2
|
0.044 g : 0.5 ml CDCl3
|
| 5-nitroisoquinoline
|
|
Assign. Shift(ppm)
A 9.40
B 8.759
C 8.56
D 8.51
E 8.314
F 7.747
|
Hz ppm Int.
841.31 9.394 249
788.44 8.804 193
782.31 8.736 304
772.13 8.622 410
770.81 8.607 462
764.38 8.535 692
763.19 8.522 1000
757.06 8.454 284
750.19 8.377 241
749.00 8.364 322
748.06 8.353 193
741.81 8.283 313
740.88 8.273 424
739.88 8.262 250
700.50 7.822 563
692.75 7.736 610
684.69 7.646 340