噻蒽(92-85-3)Raman光譜
InChI:InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
InChIKey: GVIJJXMXTUZIOD-UHFFFAOYSA-N
Smiles:C1=C2C(SC3=C(S2)C=CC=C3)=CC=C1
-
Mass
MS-NW-1965
thianthrene
C12H8S2 (Mass of molecular ion: 216)
Source Temperature: 240 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
18.0 2.8
39.0 1.8
45.0 2.1
50.0 1.4
51.0 1.0
63.0 2.4
69.0 5.1
70.0 1.0
74.0 1.0
82.0 1.7
85.0 1.0
85.5 1.0
86.0 1.5
95.0 3.4
96.0 1.9
107.0 1.5
108.0 5.1
127.0 1.3
139.0 6.5
140.0 1.3
145.0 1.2
152.0 2.9
170.0 1.2
171.0 10.0
172.0 4.3
182.0 1.3
183.0 2.7
184.0 47.0
185.0 6.8
186.0 2.5
190.0 1.0
214.0 2.4
215.0 5.8
216.0 100.0
217.0 15.4
218.0 9.8
219.0 1.4
400 MHz in CDCl3
90 MHz in CDCl3
parameter in CDCl3
-
| 1H NMR |
399.65 MHz |
| C12 H8 S2
|
0.023 g : 0.5 ml CDCl3
|
| thianthrene
|
 |
Assign. Shift(ppm)
A 7.476
B 7.230
|
Hz ppm Int.
2998.41 7.503 34
2997.07 7.500 68
2996.22 7.498 81
2995.24 7.495 42
2992.55 7.488 840
2989.26 7.480 816
2986.82 7.474 751
2983.52 7.466 1000
2979.74 7.456 137
2977.17 7.450 34
2899.29 7.255 36
2897.83 7.251 103
2897.09 7.250 114
2893.43 7.240 970
2890.14 7.232 756
2887.70 7.226 804
2884.28 7.218 848
2880.74 7.209 101
2879.88 7.207 75
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| 1H NMR |
89.56 MHz |
| C12 H8 S2
|
0.023 g : 0.5 ml CDCl3
|
| thianthrene
|
|
Assign. Shift(ppm)
A 7.45
B 7.23
|
Hz ppm Int.
673.94 7.526 530
671.63 7.500 69
670.56 7.488 705
668.69 7.467 425
667.75 7.456 589
666.25 7.440 102
664.63 7.422 1000
662.13 7.394 81
660.94 7.380 282
654.06 7.304 259
650.19 7.260 973
648.19 7.238 277
647.31 7.228 511
646.44 7.218 459
644.56 7.197 721
642.38 7.173 72
641.06 7.158 533
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| 1H NMR |
300 MHz |
| C12 H8 S2
|
in CDCl3
|
| thianthrene
|
|
Parameter ppm Hz
D(A) 7.48
D(B) 7.23
J(A,A') 0.3
J(A,B) 7.9
J(A,B') 1.3
J(A',B) 1.3
J(A',B') 7.9
J(B,B') 7.4
SHRPLESS,N.E. ET AL. ORG.MAGN.RESON. 6, 115 (1974)
|
Hz ppm Int.
2253.10 7.510 66
2252.57 7.509 73
2248.82 7.496 789
2245.47 7.485 788
2242.96 7.477 764
2239.61 7.465 998
2235.63 7.452 130
2177.37 7.258 130
2173.39 7.245 1000
2170.04 7.233 764
2167.53 7.225 789
2164.19 7.214 789
2160.44 7.201 72
2159.90 7.200 66