Γ-氧代-A-苯基苯丁腈(6268-00-4)红外图谱(IR2)
InChI:InChI=1S/C16H13NO/c17-12-15(13-7-3-1-4-8-13)11-16(18)14-9-5-2-6-10-14/h1-10,15H,11H2
InChIKey: JRWUFQJVJGKCCT-UHFFFAOYSA-N
Smiles:C1(C=CC=CC=1)C(C#N)CC(=O)C1C=CC=CC=1
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Mass
MS-NW-6250
3-benzoyl-2-phenylpropionitrile
C16H13NO (Mass of molecular ion: 235)
Source Temperature: 150 °C
Sample Temperature: 110 °C
Direct, 75 eV
17.0 1.3
18.0 5.4
27.0 3.3
28.0 1.5
38.0 1.1
39.0 5.7
50.0 7.1
51.0 25.3
52.0 3.2
62.0 1.8
63.0 4.4
64.0 1.5
65.0 3.3
74.0 2.3
75.0 2.6
76.0 4.1
77.0 73.1
78.0 8.5
88.0 1.0
89.0 6.5
90.0 1.8
91.0 3.7
102.0 3.1
103.0 27.7
104.0 5.7
105.0 100.0
106.0 20.4
107.0 1.7
116.0 8.1
117.0 1.3
128.0 1.8
129.0 19.8
130.0 67.8
131.0 9.5
165.0 1.1
178.0 1.3
179.0 2.1
206.0 1.9
207.0 7.2
208.0 6.4
209.0 2.0
232.0 1.3
233.0 1.7
234.0 1.8
235.0 61.2
236.0 10.8
237.0 1.2
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C16 H13 N O
|
0.042 g : 0.5 ml CDCl3
|
| 3-benzoyl-2-phenylpropionitrile
|
 |
Assign. Shift(ppm)
A 7.918
B 7.583
C 7.46
D 7.43
E 7.385
F 7.33
G 4.554
J *1 3.717
K *1 3.506
J(J,K)=18.0HZ. J(J,G)=8.0HZ. J(K,G)=5.9HZ.
|
Hz ppm Int.
3170.90 7.935 139
3169.07 7.930 646
3167.85 7.927 780
3162.72 7.914 251
3160.64 7.909 859
3159.30 7.906 745
3040.41 7.608 120
3039.06 7.605 222
3037.84 7.602 134
3035.40 7.596 39
3033.57 7.591 161
3031.62 7.586 477
3029.91 7.582 175
3027.83 7.577 37
3025.51 7.571 217
3024.29 7.568 374
3022.95 7.564 198
2999.88 7.507 31
2999.51 7.506 30
2998.54 7.503 31
2998.29 7.503 31
2996.83 7.499 33
2991.58 7.486 75
2989.99 7.482 175
2988.28 7.478 628
2986.82 7.474 296
2980.35 7.458 849
2979.13 7.455 314
2975.46 7.446 399
2973.02 7.440 714
2971.44 7.436 300
2968.02 7.427 454
2966.67 7.424 805
2965.82 7.422 791
2963.38 7.415 184
2959.59 7.406 399
2958.25 7.403 581
2955.93 7.397 181
2953.49 7.391 243
2952.15 7.387 589
2951.29 7.385 1000
2949.58 7.381 366
2947.51 7.376 84
2945.31 7.370 275
2943.73 7.366 444
2941.53 7.361 96
2939.94 7.357 60
2937.26 7.350 276
2935.67 7.346 468
2934.33 7.343 204
2931.27 7.335 162
2928.59 7.328 391
2925.66 7.321 100
2922.97 7.314 86
2921.63 7.311 121
2920.04 7.307 71
1827.15 4.572 291
1823.73 4.564 41
1821.29 4.558 334
1819.21 4.553 327
1815.80 4.544 40
1815.43 4.543 40
1813.23 4.538 309
1499.88 3.753 396
1491.82 3.733 380
1481.81 3.708 576
1479.49 3.702 31
1473.75 3.688 551
1411.50 3.532 564
1407.96 3.523 37
1405.52 3.517 568
1393.43 3.487 398
1387.57 3.472 378
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| 1H NMR |
89.56 MHz |
| C16 H13 N O
|
0.040 g : 0.5 ml CDCl3
|
| 3-benzoyl-2-phenylpropionitrile
|
|
Assign. Shift(ppm)
A 7.911
B 7.60
C 7.60 to 7.23
D 4.552
E *1 3.69
F *1 3.53
J(D,E)=7.7HZ. J(D,F)=6.4HZ. J(E,F)=17.9HZ.
|
Hz ppm Int.
713.81 7.971 234
712.25 7.953 276
711.13 7.941 116
710.56 7.934 110
709.88 7.927 106
708.19 7.908 100
706.19 7.886 285
704.06 7.862 371
680.94 7.604 121
679.94 7.593 148
677.31 7.563 89
675.94 7.548 226
673.75 7.523 470
673.19 7.517 435
671.94 7.503 247
669.06 7.471 215
668.00 7.459 192
667.38 7.452 205
665.75 7.434 393
664.31 7.418 378
662.56 7.398 922
661.13 7.382 1000
660.06 7.371 442
658.13 7.349 322
657.06 7.337 150
656.25 7.328 163
653.75 7.300 90
653.06 7.292 85
415.13 4.636 142
408.69 4.564 222
407.63 4.552 184
401.19 4.480 203
348.56 3.892 89
330.63 3.692 362
323.00 3.607 344
321.88 3.595 384
315.44 3.523 324
303.88 3.394 86