苯甲酰氯化膽堿(2964-09-2)紅外圖譜(IR1)
分子式:C12H18ClNO2
分子量: 243.73
InChI:InChI=1S/C12H18NO2.ClH/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKey: QVFHQENRNSAHEK-UHFFFAOYSA-M
Smiles:C1(=CC=CC=C1)C(=O)OCC[N+](C)(C)C.[Cl-]
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Mass
MS-NW-9288
benzoylcholine chloride
C12H18ClNO2 (Mass of molecular ion: 243)
Source Temperature: 220 °C
Sample Temperature: 160 °C
Direct, 75 eV
15.0 3.5
17.0 1.6
18.0 8.8
27.0 1.7
28.0 2.8
29.0 1.6
30.0 5.7
39.0 1.1
41.0 1.1
42.0 9.5
43.0 3.8
44.0 3.0
49.0 1.7
50.0 21.6
51.0 7.7
52.0 6.7
55.0 1.3
56.0 6.3
57.0 1.8
58.0 100.0
59.0 4.6
70.0 2.3
71.0 25.7
72.0 1.8
76.0 1.0
77.0 17.0
78.0 1.5
105.0 19.0
106.0 1.5
122.0 9.7
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C12 H18 Cl N O2
|
0.039 g : 0.5 ml DMSO-d6
|
| benzoylcholine chloride
|
 |
Assign. Shift(ppm)
A 8.037
B 7.711
C 7.578
D 4.752
E 3.973
F 3.309
|
Hz ppm Int.
3215.45 8.046 118
3208.37 8.028 131
3207.03 8.025 108
3090.45 7.733 27
3082.89 7.714 68
3075.56 7.696 46
3074.34 7.693 29
3035.64 7.596 92
3027.71 7.576 139
3020.02 7.557 63
1899.54 4.754 63
1897.71 4.749 62
1592.16 3.984 71
1590.45 3.980 67
1587.77 3.973 71
1585.21 3.967 64
1583.25 3.962 67
1332.52 3.335 23
1322.39 3.309 1000
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| 1H NMR |
89.56 MHz |
| C12 H18 Cl N O2
|
0.043 g : 0.5 ml DMSO-d6
|
| benzoylcholine chloride
|
|
Assign. Shift(ppm)
A 8.02
B 7.66
C 7.60
D 4.74
E 3.94
F 3.288
|
Hz ppm Int.
724.06 8.085 70
722.44 8.067 87
720.88 8.050 35
720.44 8.045 32
716.38 7.999 94
714.38 7.977 120
692.00 7.727 38
691.25 7.719 44
687.00 7.671 54
685.13 7.650 98
684.13 7.639 111
683.56 7.633 124
681.94 7.615 51
679.25 7.585 37
677.75 7.568 44
676.69 7.556 80
676.25 7.551 88
670.25 7.484 31
422.75 4.721 44
357.56 3.993 60
355.75 3.973 48
353.13 3.943 54
350.75 3.917 45
350.56 3.915 45
348.50 3.892 47
294.44 3.288 1000