N-苯甲酰-N-纈氨酸(2901-80-6)核磁圖(13CNMR)
分子式:C12H15NO3
分子量: 221.25
InChI:InChI=1S/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey: MIYQNOPLWKCHED-JTQLQIEISA-N
Smiles:C(O)(=O)[C@H](C(C)C)NC(=O)C1=CC=CC=C1
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Mass
MS-NW-2360
N-benzoyl-DL-valine
C12H15NO3 (Mass of molecular ion: 221)
Source Temperature: 210 °C
Sample Temperature: 140 °C
Direct, 75 eV
17.0 1.0
18.0 5.1
27.0 2.8
28.0 2.4
39.0 2.5
41.0 3.2
43.0 5.5
50.0 2.8
51.0 9.9
76.0 2.2
77.0 35.3
78.0 2.9
103.0 1.1
104.0 2.3
105.0 100.0
106.0 12.6
121.0 1.4
122.0 18.4
123.0 1.5
133.0 6.7
134.0 1.1
144.0 1.2
161.0 24.0
162.0 3.5
176.0 11.2
177.0 2.9
179.0 4.3
203.0 1.7
221.0 2.5
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR |
399.65 MHz |
C12 H15 N O3
|
saturated in CDCl3
|
N-benzoyl-DL-valine
|
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Assign. Shift(ppm)
A 9.
B 7.807
C 7.521
D 7.450
E 6.72
F 4.810
G 2.354
J *1 1.051
K *1 1.025
J(E,F)=8.5HZ.
J(F,G)=4.7HZ.
90MHZ : HSP-04-705
|
Hz ppm Int.
3127.29 7.826 54
3125.31 7.821 289
3124.08 7.818 398
3122.56 7.814 212
3119.05 7.805 122
3117.07 7.800 484
3115.69 7.797 372
3016.51 7.548 46
3015.29 7.545 91
3013.92 7.542 61
3010.25 7.533 65
3007.97 7.527 252
3005.68 7.521 91
3001.86 7.512 130
3000.49 7.508 228
2999.11 7.505 126
2985.99 7.472 72
2984.01 7.467 358
2982.64 7.464 170
2980.19 7.458 46
2977.75 7.451 264
2976.38 7.448 507
2970.89 7.434 84
2969.21 7.430 208
2968.14 7.427 136
2691.35 6.735 101
2682.65 6.713 105
1929.17 4.828 140
1926.88 4.822 39
1924.44 4.816 150
1920.62 4.806 146
1915.89 4.794 139
951.54 2.381 34
949.71 2.377 68
944.82 2.365 74
942.84 2.360 97
937.96 2.347 96
935.97 2.342 77
931.09 2.330 71
928.96 2.325 36
430.30 1.077 38
423.74 1.061 927
416.87 1.044 940
413.21 1.034 1000
406.34 1.017 940
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1H NMR |
89.56 MHz |
C12 H15 N O3
|
0.050 g : 0.5 ml CDCl3
|
N-benzoyl-DL-valine
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Assign. Shift(ppm)
A 11.27
B 7.796
C 7.54 to 7.33
D 6.82
E 4.801
F 2.34
G *1 1.034
J *1 1.013
400MHZ : HSP-41-796
|
Hz ppm Int.
1011.29 11.292 190
1007.87 11.254 201
703.76 7.858 233
701.97 7.838 288
698.80 7.803 205
696.84 7.781 299
694.10 7.751 410
692.31 7.731 91
690.69 7.713 56
675.22 7.540 103
673.08 7.516 174
670.35 7.485 669
668.90 7.469 578
665.99 7.437 218
663.00 7.403 309
659.58 7.365 94
658.13 7.349 95
655.91 7.324 51
654.11 7.304 53
615.58 6.874 132
612.33 6.838 52
610.45 6.817 52
607.03 6.778 146
436.56 4.875 182
431.86 4.823 193
430.24 4.804 49
428.02 4.780 169
423.23 4.726 171
219.18 2.448 59
218.84 2.444 59
214.14 2.392 73
213.28 2.382 70
212.08 2.369 87
207.13 2.313 94
206.19 2.303 72
205.33 2.293 77
200.55 2.240 72
95.96 1.072 976
93.91 1.049 1000
89.12 0.996 913
87.07 0.973 893
82.80 0.925 83
79.90 0.893 52
79.55 0.889 49