N-Acetyl-L-histidine(2497-02-1) ¹³C NMR

Product NameN-Acetyl-L-histidine

CAS 2497-02-1

Molecular FormulaC8H11N3O3

Molecular Weight197.19

InChIInChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1

InChIKey KBOJOGQFRVVWBH-ZETCQYMHSA-N

SmilesC(O)(=O)[C@H](CC1N=CNC=1)NC(C)=O

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Mass

MS-NW-2291          
N(alpha)-acetyl-L-histidine
C8H11N3O3 H2O       (Mass of molecular ion:    197)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      14.0       1.8
      15.0       8.8
      17.0       3.2
      18.0      15.0
      26.0       3.1
      27.0       6.2
      28.0      31.0
      29.0       2.4
      30.0       4.0
      37.0       1.1
      38.0       2.9
      39.0       7.7
      40.0       5.0
      41.0       8.3
      42.0       6.5
      43.0      48.0
      44.0       7.4
      45.0       3.2
      51.0       1.4
      52.0       5.1
      53.0       4.2
      54.0      20.5
      55.0       8.9
      56.0       6.1
      57.0       2.0
      60.0       9.0
      64.0       1.0
      65.0       1.7
      66.0       3.6
      67.0       2.4
      68.0       4.5
      69.0       4.7
      74.0       5.6
      79.0       1.8
      80.0       1.8
      81.0     100.0
      82.0      76.5
      83.0      18.3
      84.0       1.3
      92.0       1.7
      93.0      13.0
      94.0      54.5
      95.0       7.0
     106.0       1.3
     107.0       1.9
     108.0       3.8
     109.0      10.7
     110.0      87.8
     111.0       6.1
     120.0      15.6
     121.0       4.7
     133.0       6.5
     134.0       3.7
     135.0       1.8
     136.0       3.4
     137.0       3.3
     138.0      32.2
     139.0       5.5
     151.0       5.7
     152.0      16.0
     153.0      10.3
     154.0       4.2
     179.0       4.8
     197.0      26.2
     198.0       2.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₁₁ N₃ O₃	0.038 g : 0.5 ml DMSO-d₆
N(alpha)-acetyl-L-histidine

    Assign.     Shift(ppm)

      A             8.12
      B             7.742
      C             7.4
      D             6.875
      E             4.407
      F     *1      2.977
      G     *1      2.851
      J             1.818

     Hz     ppm     Int.

   3250.37   8.134    113
   3242.43   8.114    115
   3093.99   7.742    215
   2948.97   7.379     33
   2747.56   6.875    200
   1771.61   4.433     34
   1766.36   4.420     46
   1763.31   4.413     71
   1758.42   4.400     70
   1755.37   4.393     49
   1750.24   4.380     36
   1200.93   3.005     45
   1196.17   2.994     47
   1186.16   2.968     75
   1181.27   2.956     70
   1149.05   2.876     72
   1140.50   2.854     74
   1134.16   2.838     48
   1125.61   2.817     45
    726.68   1.819   1000

in DMSO-d6