去甲肾上腺素盐酸盐(55-27-6)红外图谱(IR2)
分子式:C8H12ClNO3
分子量: 205.64
InChI:InChI=1S/C8H11NO3.ClH/c9-4-8(12)5-1-2-6(10)7(11)3-5;/h1-3,8,10-12H,4,9H2;1H
InChIKey: FQTFHMSZCSUVEU-UHFFFAOYSA-N
Smiles:C1(C(O)CN)C=CC(O)=C(O)C=1.Cl
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Mass
MS-NW-8325
(+-)-4-(2-amino-1-hydroxyethyl)-1,2-benzenediol hydrochloride
C8H11NO3 HCl (Mass of molecular ion: 169)
Source Temperature: 180 °C
Sample Temperature: 150 °C
Direct, 75 eV
15.0 5.5
27.0 11.1
28.0 55.5
29.0 8.3
30.0 100.0
31.0 8.3
32.0 50.0
39.0 22.2
40.0 2.7
41.0 11.1
42.0 5.5
43.0 19.4
44.0 5.5
45.0 41.6
50.0 5.5
51.0 13.8
52.0 5.5
53.0 8.3
54.0 2.7
55.0 13.8
57.0 8.3
62.0 2.7
63.0 8.3
64.0 5.5
65.0 52.7
66.0 8.3
67.0 8.3
68.0 2.7
69.0 5.5
71.0 5.5
76.0 2.7
77.0 16.6
78.0 13.8
79.0 5.5
80.0 5.5
81.0 8.3
82.0 2.7
83.0 2.7
93.0 77.7
94.0 13.8
95.0 5.5
97.0 2.7
103.0 2.7
104.0 8.3
105.0 5.5
106.0 5.5
107.0 2.7
108.0 2.7
109.0 5.5
110.0 5.5
111.0 22.2
122.0 8.3
123.0 25.0
124.0 13.8
132.0 5.5
134.0 5.5
135.0 2.7
136.0 5.5
137.0 13.8
138.0 13.8
139.0 100.0
140.0 22.2
141.0 2.7
149.0 5.5
150.0 5.5
151.0 47.2
152.0 5.5
169.0 13.8
181.0 2.7
90 MHz in D2O
400 MHz in D2O
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| 1H NMR |
89.56 MHz |
| C8 H11 N O3
|
0.048 g : 0.5 ml D2O
|
| (+-)-4-(2-amino-1-hydroxyethyl)-1,2-benzenediol hydrochloride
|
 |
Assign. Shift(ppm)
A 7.03
B 6.99
C 6.94
D 4.97
E 4.92
F *1 3.32
G *1 3.27
400MHZ : HSP-42-519
|
Hz ppm Int.
633.56 7.075 29
629.88 7.034 96
628.69 7.020 113
625.31 6.983 175
623.31 6.960 130
621.75 6.943 83
452.00 5.047 50
451.69 5.044 50
448.75 5.011 23
446.13 4.982 68
441.06 4.925 1000
436.63 4.876 44
436.31 4.872 43
434.69 4.854 32
300.06 3.351 194
294.69 3.291 100
292.56 3.267 97
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| 1H NMR |
399.65 MHz |
| C8 H11 N O3
|
0.036 g : 0.5 ml D2O
|
| (+-)-4-(2-amino-1-hydroxyethyl)-1,2-benzenediol hydrochloride
|
|
Assign. Shift(ppm)
A 7.003
B 6.98
C 6.913
D 4.93
F *1 3.308
G *1 3.259
J(D,G)=8.7HZ
J(D,F)=4.3HZ
J(F,G)=-13.1HZ
THE SOLVENT SIGNAL REMOVED.
|
Hz ppm Int.
2799.80 7.006 633
2797.73 7.001 748
2796.63 6.998 698
2792.60 6.988 37
2788.33 6.977 1000
2785.03 6.969 29
2767.09 6.924 431
2764.89 6.919 384
2758.42 6.903 250
2756.71 6.898 232
2756.35 6.897 229
1333.74 3.338 185
1329.47 3.327 215
1320.68 3.305 572
1316.41 3.294 536
1310.30 3.279 565
1301.64 3.257 527
1297.24 3.246 193
1288.57 3.225 213