丙氯拉嗪(84-02-6)質(zhì)譜(MS)
分子式:C28H32ClN3O8S
分子量: 606.09
InChI:InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKey: DSKIOWHQLUWFLG-SPIKMXEPSA-N
Smiles:N1(CCCN2CCN(C)CC2)C2C=CC=CC=2SC2C=CC(Cl)=CC1=2.C(/C(=O)O)=C/C(=O)O.C(/C(=O)O)=C/C(=O)O
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Mass
MS-IW-4301
2-chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate
1/2C20H24ClN3S C4H4O4(Mass of molecular ion: 373)
Source Temperature: 210 °C
Sample Temperature: 200 °C
Direct, 75 eV
15.0 1.1
17.0 1.3
18.0 7.2
25.0 1.3
26.0 10.8
27.0 5.3
28.0 5.6
29.0 1.7
30.0 1.3
36.0 1.0
39.0 1.2
41.0 4.4
42.0 14.7
43.0 21.1
44.0 12.7
45.0 7.4
46.0 1.5
53.0 2.4
54.0 9.6
55.0 5.6
56.0 8.4
57.0 5.9
58.0 12.4
59.0 1.0
63.0 1.0
68.0 1.5
69.0 2.3
70.0 75.4
71.0 19.9
72.0 12.3
77.0 1.2
82.0 3.2
83.0 4.9
84.0 7.2
85.0 8.9
86.0 1.4
95.0 1.1
96.0 3.7
97.0 6.7
98.0 10.7
99.0 8.1
100.0 1.4
111.0 12.5
112.0 2.3
113.0 100.0
114.0 12.2
124.0 1.1
125.0 1.8
126.0 1.5
127.0 22.1
128.0 2.1
138.0 1.4
139.0 6.1
140.0 3.5
141.0 61.7
142.0 5.9
152.0 1.6
153.0 1.3
154.0 1.4
164.0 1.0
166.0 1.6
167.0 1.9
171.0 1.0
178.0 1.2
179.0 1.1
188.0 1.3
196.0 2.6
197.0 3.4
198.0 7.3
199.0 2.3
200.0 1.7
201.0 2.6
210.0 1.6
211.0 2.6
212.0 7.1
213.0 2.9
214.0 9.0
215.0 1.9
216.0 2.9
223.0 1.6
232.0 12.6
233.0 18.9
234.0 7.2
235.0 7.2
236.0 1.7
237.0 1.2
238.0 2.1
239.0 1.4
246.0 10.6
247.0 10.1
248.0 5.3
249.0 3.8
258.0 1.7
259.0 4.1
260.0 7.0
261.0 2.5
262.0 2.4
272.0 16.6
273.0 13.9
274.0 8.4
275.0 5.3
276.0 1.2
302.0 1.5
303.0 1.1
316.0 6.0
317.0 1.6
318.0 2.3
329.0 3.6
330.0 1.5
331.0 1.8
338.0 4.0
339.0 1.4
371.0 5.3
372.0 1.7
373.0 91.7
374.0 22.3
375.0 35.1
376.0 8.0
377.0 2.2
400 MHz in DMSO-d6 at 60.C
400 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C20 H24 Cl N3 S
|
0.038 g : 0.5 ml DMSO-d6 at 60C
|
| 2-chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate
|
 |
Assign. Shift(ppm)
A 7.223
B 7.148
C 7.134
D 7.06
E 7.05
F 6.981
G 6.98
J 6.147
K 3.949
L *1 3.05
M *1 2.71
N 2.684
P 2.624
R 1.866
HSP-44-317 AT ROOM TEMP.
J(C,F)=8.4HZ
J(E,F)=2.0HZ
|
Hz ppm Int.
2888.55 7.228 33
2887.70 7.226 44
2887.08 7.225 46
2886.23 7.222 44
2880.49 7.208 34
2878.91 7.204 38
2862.30 7.163 49
2860.96 7.159 52
2855.47 7.145 118
2854.86 7.144 99
2853.39 7.140 69
2847.41 7.125 124
2823.49 7.065 63
2819.34 7.055 88
2817.26 7.050 111
2795.53 6.995 49
2794.43 6.993 108
2792.36 6.988 70
2788.09 6.977 62
2786.87 6.974 74
2786.25 6.972 82
2784.18 6.967 57
2780.64 6.958 30
2779.54 6.955 30
2456.79 6.148 1000
1585.08 3.967 49
1578.37 3.950 92
1571.53 3.933 52
1218.87 3.050 96
1080.93 2.705 82
1072.88 2.685 448
1056.15 2.643 53
1049.07 2.625 88
1041.87 2.607 55
752.81 1.884 43
745.73 1.866 60
738.89 1.849 42
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| 1H NMR |
399.65 MHz |
| C20 H24 Cl N3 S
|
0.038 g : 0.5 ml DMSO-d6
|
| 2-chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate
|
|
Assign. Shift(ppm)
A 7.243
B 7.179
C 7.168
D 7.09
E 7.08
F 7.011
G 6.996
J 6.173
K 3.946
L *1 3.08
M *1 2.7
N 2.706
P 2.631
R 1.861
HSP-44-325 AT 60C
|
Hz ppm Int.
2896.24 7.247 30
2895.39 7.245 38
2894.90 7.244 39
2894.04 7.242 36
2886.72 7.224 32
2874.39 7.193 50
2872.92 7.189 51
2869.14 7.180 112
2866.70 7.174 67
2865.23 7.170 58
2860.96 7.159 138
2835.33 7.095 80
2833.25 7.090 112
2824.34 7.068 39
2823.61 7.066 38
2807.01 7.024 69
2804.93 7.019 62
2803.22 7.015 38
2802.12 7.012 35
2798.83 7.004 56
2796.75 6.998 60
2795.78 6.996 59
2794.68 6.993 51
2467.04 6.174 1000
1584.23 3.965 32
1577.51 3.948 62
1570.80 3.931 34
1081.67 2.707 298
1058.47 2.649 36
1051.51 2.632 56
1044.31 2.614 36
743.90 1.862 39