硫代色滿-4-酮(3528-17-4)核磁圖(13CNMR)
InChI:InChI=1S/C9H8OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
InChIKey: CVQSWZMJOGOPAV-UHFFFAOYSA-N
Smiles:C1SC2=CC=CC=C2C(=O)C1
-
Mass
MS-NW-5572
thiochroman-4-one
C9H8OS (Mass of molecular ion: 164)
Source Temperature: 250 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
27.0 2.7
28.0 1.7
38.0 1.3
39.0 3.3
45.0 2.5
50.0 3.4
51.0 2.3
55.0 1.1
58.0 3.3
62.0 1.4
63.0 4.2
64.0 1.1
65.0 2.0
69.0 10.3
74.0 1.6
75.0 1.5
76.0 2.6
77.0 1.6
81.0 1.3
82.0 5.1
91.0 2.3
92.0 2.7
108.0 30.4
109.0 3.5
110.0 1.6
134.0 1.6
136.0 100.0
137.0 8.8
138.0 5.0
164.0 51.4
165.0 5.5
166.0 2.7
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C9 H8 O S
|
0.05 ml : 0.5 ml CDCl3
|
| thiochroman-4-one
|
 |
Assign. Shift(ppm)
A 8.066
B 7.332
C 7.233
D 7.135
E 3.202
F 2.941
J(A,B)=1.6HZ, J(A,C)=0.4HZ, J(A,D)=7.9HZ,
J(B,C)=8.0HZ, J(B,D)=7.2HZ, J(C,D)=1.3HZ
90MHZ : HSP-03-799
|
Hz ppm Int.
3228.64 8.079 394
3227.05 8.075 429
3223.27 8.066 38
3220.70 8.059 420
3219.48 8.056 445
3219.12 8.055 461
2939.70 7.356 238
2938.11 7.352 253
2934.69 7.344 31
2932.50 7.338 305
2931.64 7.336 390
2931.03 7.334 365
2930.18 7.332 413
2927.12 7.325 42
2924.56 7.318 411
2922.97 7.314 431
2895.26 7.245 424
2894.90 7.244 478
2893.92 7.242 557
2893.55 7.241 558
2890.01 7.232 40
2889.53 7.231 40
2886.72 7.224 361
2885.99 7.222 387
2885.62 7.221 388
2859.38 7.155 362
2858.03 7.152 371
2854.37 7.143 44
2852.17 7.137 342
2851.32 7.135 475
2850.22 7.132 427
2846.56 7.123 37
2844.24 7.117 308
2843.02 7.114 311
1292.36 3.234 33
1286.13 3.219 717
1284.67 3.215 251
1281.13 3.206 495
1280.15 3.204 615
1279.54 3.202 660
1277.83 3.198 535
1274.41 3.189 260
1273.19 3.186 999
1186.89 2.970 37
1181.03 2.956 1000
1179.81 2.953 346
1176.39 2.944 498
1174.68 2.940 611
1174.07 2.938 654
1172.97 2.935 572
1169.68 2.927 209
1167.97 2.923 732
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| 1H NMR |
89.56 MHz |
| C9 H8 O S
|
0.04 ml : 0.5 ml CDCl3
|
| thiochroman-4-one
|
|
Assign. Shift(ppm)
A 8.076
B 7.34
C 7.25
D 7.14
E 3.203
F 2.959
|
Hz ppm Int.
728.75 8.138 330
727.88 8.128 336
727.13 8.119 398
726.19 8.109 390
721.19 8.053 359
720.38 8.044 371
719.50 8.034 448
718.69 8.025 439
667.69 7.456 106
666.00 7.437 125
661.44 7.386 126
659.81 7.368 376
658.13 7.349 423
655.31 7.317 127
653.56 7.298 846
652.94 7.291 407
651.88 7.279 1000
650.63 7.265 998
649.81 7.256 857
646.81 7.223 766
645.81 7.211 71
645.06 7.203 400
644.56 7.197 363
644.19 7.193 318
642.75 7.177 73
641.94 7.168 75
640.56 7.153 249
639.25 7.138 516
638.31 7.128 267
637.00 7.113 327
633.00 7.068 267
630.75 7.043 227
295.94 3.305 295
294.13 3.285 347
293.13 3.274 148
290.63 3.246 371
289.81 3.236 460
288.19 3.218 483
286.38 3.198 579
282.94 3.160 946
281.56 3.144 907
270.50 3.021 890
269.13 3.006 990
265.69 2.967 567
263.88 2.947 488
262.19 2.928 464
261.44 2.920 392
258.94 2.892 143
257.94 2.881 358
256.13 2.860 315