2901-80-6

N-苯甲酰-N-缬氨酸(2901-80-6)核磁图(¹³CNMR)

产品名称:N-苯甲酰-N-缬氨酸

CAS:2901-80-6

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

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

¹H NMR	399.65 MHz
C₁₂ H₁₅ N O₃	saturated in CDCl₃
N-benzoyl-DL-valine

    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

¹H NMR	89.56 MHz
C₁₂ H₁₅ N O₃	0.050 g : 0.5 ml CDCl₃
N-benzoyl-DL-valine

    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

in CDCl3