苯并噻唑(95-16-9)核磁图(1HNMR)
InChI:InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N
Smiles:S1C2=CC=CC=C2N=C1
-
Mass
MS-NW-8351
benzothiazole
C7H5NS (Mass of molecular ion: 135)
Source Temperature: 250 °C
Sample Temperature: 140 °C
Reservoir, 75 eV
28.0 1.1
37.0 2.9
38.0 4.1
39.0 5.4
45.0 7.7
49.0 1.0
50.0 4.4
51.0 2.3
54.0 4.5
57.0 1.4
58.0 7.7
61.0 2.2
62.0 3.9
63.0 11.0
64.0 3.0
67.5 1.7
69.0 23.1
70.0 1.4
71.0 1.1
74.0 2.4
75.0 2.0
76.0 1.2
77.0 1.5
81.0 3.9
82.0 12.4
83.0 1.0
84.0 2.7
91.0 8.1
93.0 1.8
107.0 1.6
108.0 34.6
109.0 3.7
110.0 1.7
134.0 1.3
135.0 100.0
136.0 9.0
137.0 4.8
148.0 1.0
149.0 4.7
90 MHz in CDCl3
parameter in CDCl3
-
| 1H NMR |
89.56 MHz |
| C7 H5 N S
|
0.04 ml : 0.5 ml CDCl3
|
| benzothiazole
|
 |
Assign. Shift(ppm)
A 8.971
B 8.14
C 7.94
D 7.51
E 7.46
J(A,E)=-0.4HZ
|
Hz ppm Int.
803.50 8.972 1000
734.38 8.200 245
733.75 8.193 275
731.94 8.173 289
731.31 8.166 271
728.19 8.131 203
726.13 8.108 307
725.00 8.096 344
724.31 8.088 376
721.00 8.051 47
716.19 7.997 248
715.56 7.990 258
714.31 7.976 300
712.25 7.953 300
708.88 7.916 293
706.88 7.893 372
706.25 7.886 344
681.31 7.608 124
679.38 7.586 256
674.19 7.528 635
672.25 7.507 532
671.06 7.493 411
670.69 7.489 402
667.88 7.458 985
664.56 7.421 475
663.63 7.410 321
663.25 7.406 283
661.88 7.391 298
661.50 7.387 283
660.13 7.371 49
656.50 7.331 102
656.06 7.326 95
654.75 7.311 71
654.31 7.306 61
-
| 1H NMR |
300 MHz |
| C7 H5 N S
|
in acetone
|
| benzothiazole
|
|
Parameter ppm Hz
D(A) 8.083
D(B) 7.567
D(C) 7.497
D(D) 8.137
D(E) 9.242
J(A,B) 8.25
J(A,C) 1.13
J(A,D) 0.65
J(A,E) 0.06
J(B,C) 7.24
J(B,D) 1.10
J(B,E) -0.16
J(C,D) 8.22
J(C,E) 0.38
J(D,E) 0.12
TOBIASON,F.L. & GOLDSTEIN,J.H. SPECTROCHIM.ACTA 23A,
1385 (1967)
|
Hz ppm Int.
2772.61 9.242 1000
2446.11 8.154 202
2445.53 8.152 239
2444.98 8.150 229
2444.19 8.147 199
2437.66 8.126 265
2436.87 8.123 247
2436.28 8.121 231
2429.97 8.100 209
2429.39 8.098 224
2428.58 8.095 249
2422.02 8.073 215
2421.23 8.071 250
2420.66 8.069 267
2420.06 8.067 225
2278.89 7.596 119
2277.66 7.592 131
2271.64 7.572 250
2270.44 7.568 260
2269.63 7.565 146
2263.70 7.546 233
2262.31 7.541 208
2256.66 7.522 197
2255.31 7.518 212
2248.48 7.495 229
2247.56 7.492 211
2241.35 7.471 101
2240.20 7.467 94