吲唑(271-44-3)红外图谱(IR2)
InChI:InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
InChIKey: BAXOFTOLAUCFNW-UHFFFAOYSA-N
Smiles:N1C2=C(C=CC=C2)C=N1
-
Mass
MS-NW-2244
1H-indazole
C7H6N2 (Mass of molecular ion: 118)
Source Temperature: 280 °C
Sample Temperature: 170 °C
Reservoir, 75 eV
18.0 1.1
28.0 1.6
37.0 1.9
38.0 3.5
39.0 4.6
41.0 2.3
50.0 1.5
51.0 1.4
52.0 4.0
59.0 2.5
61.0 1.6
62.0 3.4
63.0 10.6
64.0 12.0
65.0 3.2
89.0 3.2
90.0 4.1
91.0 28.8
92.0 2.4
117.0 3.0
118.0 100.0
119.0 8.3
parameter in DMSO-d6
400 MHz in DMSO-d6
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| 1H NMR |
300 MHz |
| C7 H6 N2
|
0.25 mol% in DMSO-d6
|
| 1H-indazole
|
 |
Parameter ppm Hz
D(A) 8.08
D(B) 7.77
D(C) 7.11
D(D) 7.35
D(E) 7.55
J(A,B) 0.0
J(A,C) 0.0
J(A,D) 0.0
J(A,E) 1.11
J(B,C) 8.12
J(B,D) 0.96
J(B,E) 1.05
J(C,D) 6.89
J(C,E) 0.78
J(D,E) 8.46
D(F) 13.04
FRUCHIER,A. ET AL. ORG.MAGN.RESON. 9, 235 (1977)
|
Hz ppm Int.
3911.99 13.040 1000
2424.53 8.082 590
2423.53 8.078 594
2335.17 7.784 288
2334.28 7.781 183
2327.04 7.757 312
2269.97 7.567 205
2269.14 7.564 204
2261.51 7.538 270
2260.68 7.536 268
2213.02 7.377 161
2212.08 7.374 162
2206.10 7.354 203
2205.16 7.351 233
2203.67 7.346 138
2197.70 7.326 149
2196.76 7.323 146
2140.58 7.135 187
2139.91 7.133 186
2132.72 7.109 267
2125.64 7.085 144
2124.98 7.083 142
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| 1H NMR |
399.65 MHz |
| C7 H6 N2
|
0.038 g : 0.5 ml DMSO-d6
|
| 1H-indazole
|
|
Assign. Shift(ppm)
A 13.1
B 8.104
C 7.783
D 7.578
E 7.362
F 7.128
|
Hz ppm Int.
5241.13 13.115 230
3239.12 8.105 1000
3114.93 7.795 605
3106.87 7.774 638
3099.36 7.756 22
3040.75 7.609 23
3040.38 7.608 25
3033.42 7.591 517
3024.99 7.570 622
2949.90 7.382 338
2942.57 7.363 540
2934.69 7.344 325
2855.75 7.146 400
2848.42 7.128 591
2840.91 7.109 327
2835.60 7.096 25
2835.05 7.094 23