6094-36-6

N-芐基-L-谷氨酸(6094-36-6)質(zhì)譜(MS)

分子式:C12H13NO5

分子量: 251.24

InChI:InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1

InChIKey: LPJXPACOXRZCCP-VIFPVBQESA-N

Smiles:C(O)(=O)[C@H](CCC(O)=O)NC(=O)C1=CC=CC=C1

¹HNMR

IR1

IR2

Mass

MS-NW-2378          
N-benzoyl-L-glutamic acid
C12H13NO5           (Mass of molecular ion:    251)

   Source Temperature: 250 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      17.0       1.6
      18.0       8.5
      27.0       1.7
      28.0       3.0
      39.0       1.6
      41.0       1.2
      44.0       2.2
      45.0       1.0
      50.0       3.0
      51.0       9.0
      55.0       1.2
      56.0       1.2
      76.0       2.2
      77.0      33.4
      78.0       2.9
      83.0       1.2
      84.0       9.3
     100.0       1.2
     102.0       1.4
     103.0       1.6
     104.0       2.0
     105.0     100.0
     106.0       8.4
     122.0       4.9
     129.0       3.2
     130.0       1.7
     146.0       1.1
     147.0       2.0
     148.0       1.6
     161.0       2.5
     173.0       1.2
     174.0       2.3
     187.0       1.2
     188.0       1.3
     189.0       2.5
     206.0       3.2
     207.0       1.9
     215.0       4.2
     233.0       2.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₂ H₁₃ N O₅	0.039 g : 0.5 ml DMSO-d₆
N-benzoyl-L-glutamic acid

    Assign.     Shift(ppm)

      A            12.4
      B             8.64
      C             7.901
      D             7.552
      E             7.490
      F             4.430
      G             2.381
      J     *1      2.123
      K     *1      1.980

     Hz     ppm     Int.

   4968.39  12.432     69
   3456.17   8.648    272
   3448.66   8.630    285
   3161.09   7.910    551
   3153.94   7.892    591
   3152.66   7.889    527
   3027.56   7.576     94
   3020.23   7.558    301
   3013.09   7.540    268
   2999.72   7.506    450
   2992.21   7.488    612
   2985.06   7.470    243
   1782.21   4.460     82
   1777.26   4.448    109
   1774.33   4.440    121
   1772.32   4.435    145
   1769.57   4.428    137
   1767.56   4.423    132
   1764.81   4.416    121
   1759.86   4.404     93
   1005.58   2.517    754
   1003.94   2.513   1000
   1002.29   2.508    816
    959.79   2.402    246
    952.47   2.384    559
    944.96   2.365    324
    865.64   2.166     40
    860.33   2.153     52
    859.78   2.152     51
    857.95   2.147     75
    855.39   2.141     45
    852.27   2.133    114
    844.21   2.113    140
    839.09   2.100    112
    836.70   2.094     70
    831.39   2.081     47
    809.05   2.025     52
    801.90   2.007    105
    799.52   2.001     81
    794.94   1.990    101
    792.38   1.983    120
    788.17   1.973     93
    785.23   1.965     94
    780.84   1.954     51
    780.29   1.953     51
    778.27   1.948     75
    771.13   1.930     31

KBr disc