甲磺酸硫达唑嗪(2347-80-0)质谱(MS)
分子式:C22H30N4O2S2.2CH4O3S
分子量: 638.85
InChI:
InChIKey:
Smiles:
-
Mass
MS-IW-3435
N,N-dimethyl-10-(3-(4-methyl-1-piperazinyl)propyl)-2-phenothiazinesulfonamide bis(methanesulfonate)
1/2C22H30N4O2S2 CH4O3S(Mass of molecular ion: 446)
Source Temperature: 200 °C
Sample Temperature: 240 °C
Direct, 75 eV
15.0 4.8
28.0 4.0
29.0 1.7
30.0 1.5
31.0 3.4
41.0 4.8
42.0 21.0
43.0 28.0
44.0 12.7
45.0 1.7
48.0 2.5
54.0 1.3
55.0 2.7
56.0 12.7
57.0 7.2
58.0 13.0
59.0 2.1
63.0 1.4
64.0 1.8
65.0 3.8
68.0 1.6
69.0 2.6
70.0 73.7
71.0 27.9
72.0 6.0
77.0 1.0
78.0 4.4
79.0 13.4
81.0 7.0
82.0 3.3
83.0 3.8
84.0 7.3
85.0 11.0
86.0 1.9
95.0 1.8
96.0 14.3
97.0 11.9
98.0 12.4
99.0 9.7
100.0 1.7
109.0 1.1
111.0 13.1
112.0 2.6
113.0 100.0
114.0 20.4
115.0 1.6
124.0 1.0
125.0 1.6
126.0 3.0
127.0 69.3
128.0 6.1
139.0 5.3
140.0 2.8
141.0 31.6
142.0 3.1
152.0 1.2
153.0 2.0
154.0 1.9
166.0 1.4
167.0 2.6
171.0 1.5
172.0 1.0
178.0 1.9
179.0 5.2
180.0 3.8
184.0 1.3
185.0 1.4
196.0 6.7
197.0 9.6
198.0 16.0
199.0 6.2
200.0 1.5
204.0 1.1
209.0 1.3
210.0 8.0
211.0 11.1
212.0 26.6
213.0 5.2
214.0 4.4
222.0 1.4
223.0 5.0
224.0 6.2
225.0 3.8
226.0 1.7
236.0 1.6
237.0 2.8
238.0 10.0
239.0 4.2
240.0 1.3
266.0 1.3
267.0 2.3
268.0 2.1
287.0 2.6
305.0 2.3
306.0 9.2
307.0 1.8
308.0 1.1
319.0 10.4
320.0 31.6
321.0 6.7
322.0 3.5
332.0 8.8
333.0 6.3
334.0 2.0
337.0 1.7
338.0 11.8
339.0 3.3
345.0 6.6
346.0 6.0
347.0 1.8
359.0 1.4
387.0 1.4
389.0 3.1
402.0 1.9
403.0 1.0
444.0 1.9
446.0 22.3
447.0 6.1
448.0 2.8
400 MHz in DMSO-d6 at 50C
400 MHz in DMSO-d6
-
| 1H NMR |
399.65 MHz |
| C22 H30 N4 O2 S2
|
0.042 g : 0.5 ml DMSO-d6 at 50C
|
| N,N-dimethyl-10-(3-(4-methyl-1-piperazinyl)propyl)-2-phenothiazinesulfonamide bis(methanesulfonate)
|
 |
Assign. Shift(ppm)
A 7.438
B 7.32
C 7.29
D 7.22
E 7.22
F 7.158
G 7.048
J 4.058
K 3.5
L 3.28
M 2.883
N 2.666
P 2.443
R 2.101
HSP-43-174 IN CDCL3
|
Hz ppm Int.
2977.29 7.450 66
2969.21 7.430 89
2931.37 7.335 45
2929.69 7.331 47
2923.28 7.315 37
2921.75 7.311 45
2913.82 7.291 32
2892.76 7.239 39
2891.24 7.235 39
2883.91 7.217 95
2882.54 7.213 65
2864.23 7.167 41
2856.75 7.149 30
2816.62 7.048 40
2815.70 7.046 38
1621.86 4.059 51
1152.34 2.884 204
1065.83 2.667 745
976.87 2.445 1000
-
| 1H NMR |
399.65 MHz |
| C22 H30 N4 O2 S2
|
0.038 g : 0.5 ml DMSO-d6
|
| N,N-dimethyl-10-(3-(4-methyl-1-piperazinyl)propyl)-2-phenothiazinesulfonamide bis(methanesulfonate)
|
|
Assign. Shift(ppm)
A 10.
B 7.468
C 7.333
D 7.31
E 7.251
F 7.219
G 7.175
J 7.063
K 4.057
L *1 3.7
M *1 3.3
N 2.892
P 2.651
Q 2.430
R 2.09
ASSIGNED BY H-H AND C-H COSY.
|
Hz ppm Int.
2989.35 7.480 53
2981.26 7.460 71
2935.49 7.346 32
2933.65 7.341 32
2927.40 7.325 32
2925.72 7.321 31
2895.05 7.244 36
2885.89 7.222 42
2884.37 7.218 39
1155.85 2.893 70
1059.72 2.652 518
971.37 2.431 1000