组胺二盐酸盐(56-92-8)红外图谱(IR1)
分子式:C5H11Cl2N3
分子量: 184.07
InChI:InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H
InChIKey: PPZMYIBUHIPZOS-UHFFFAOYSA-N
Smiles:C1(N=CNC=1)CCN.Cl.Cl
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Mass
MS-NW-0256
2-(4-imidazolyl)ethylamine dihydrochloride
C5H9N3 2HCl (Mass of molecular ion: 111)
Source Temperature: 190 °C
Sample Temperature: 0 °C
Direct, 75 eV
18.0 3.1
26.0 1.8
27.0 2.3
28.0 14.3
29.0 1.4
30.0 29.4
35.0 5.2
36.0 37.6
37.0 1.8
38.0 14.3
39.0 2.3
40.0 1.7
41.0 2.5
42.0 2.4
43.0 1.8
52.0 2.2
53.0 1.4
54.0 14.1
55.0 10.8
56.0 1.5
57.0 1.4
67.0 1.2
68.0 1.0
69.0 1.3
81.0 32.2
82.0 100.0
83.0 6.3
93.0 1.7
110.0 1.1
111.0 4.1
400 MHz in D2O
90 MHz in D2O
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| 1H NMR |
399.65 MHz |
| C5 H9 N3
|
0.038 g : 0.5 ml D2O
|
| 2-(4-imidazolyl)ethylamine dihydrochloride
|
 |
Assign. Shift(ppm)
A 8.706
B 7.442
C 3.393
D 3.211
THE SOLVENT PEAK SUPPRESSED.
|
Hz ppm Int.
3480.59 8.710 604
3479.37 8.707 630
2974.37 7.443 580
1364.01 3.414 435
1356.57 3.395 1000
1349.24 3.377 695
1289.79 3.228 537
1286.13 3.219 100
1282.59 3.210 810
1275.15 3.191 356
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| 1H NMR |
89.56 MHz |
| C5 H9 N3
|
0.043 g : 0.5 ml D2O
|
| 2-(4-imidazolyl)ethylamine dihydrochloride
|
|
Assign. Shift(ppm)
A 8.690
B 7.441
C 3.38
D 3.20
J(A,B)=1.4Hz.
The solvent signal removed.
|
Hz ppm Int.
783.19 8.745 37
782.69 8.740 49
779.00 8.699 631
777.63 8.683 611
670.50 7.487 43
666.88 7.447 527
666.19 7.439 525
661.75 7.389 44
661.19 7.383 36
314.50 3.512 168
311.13 3.474 261
309.38 3.455 190
304.56 3.401 851
301.38 3.366 187
299.69 3.347 884
298.56 3.334 1000
296.56 3.312 129
293.63 3.279 622
292.81 3.270 735
291.81 3.259 490
290.19 3.241 165
289.88 3.237 162
287.56 3.211 562
282.69 3.157 175
282.25 3.152 178
281.25 3.141 158
280.31 3.130 145