N-Boc-L-Histidine(17791-52-5) ¹³C NMR

Molecular FormulaC11H17N3O4

Molecular Weight255.27

InChIInChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1

InChIKey AYMLQYFMYHISQO-QMMMGPOBSA-N

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

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Mass

MS-IW-6141          
N-tert-butoxycarbonyl-L-histidine
C11H17N3O4          (Mass of molecular ion:    255)

   Source Temperature: 170 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      18.0       3.2
      26.0       2.0
      27.0       6.4
      28.0      14.5
      29.0       6.1
      31.0      10.4
      38.0       1.7
      39.0      10.2
      40.0       3.3
      41.0      29.8
      42.0       2.6
      43.0       3.5
      44.0      27.9
      50.0       1.1
      51.0       1.4
      52.0       2.4
      53.0       3.7
      54.0      11.7
      55.0       8.8
      56.0      13.7
      57.0      14.4
      59.0      39.0
      60.0       1.3
      66.0       1.4
      80.0       1.9
      81.0     100.0
      82.0      42.7
      83.0       4.0
      93.0       2.0
      94.0       3.6
      95.0       1.0
     107.0       1.1
     108.0       1.0
     109.0      10.6
     110.0      12.2
     111.0       1.0
     120.0       3.1
     135.0       2.4
     136.0       4.1
     137.0       5.6
     138.0      12.7
     139.0       1.3
     154.0       5.5
     155.0       3.6
     181.0       8.4
     182.0       5.4
     199.0       5.3
     255.0       1.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₁ H₁₇ N₃ O₄	0.040 g : 0.5 ml DMSO-d₆
N-tert-butoxycarbonyl-L-histidine

    Assign.     Shift(ppm)

      A             8.8
      B             7.683
      C             6.96
      D             6.845
      E             4.137
      F     *1      2.918
      G     *1      2.851
      J             1.357
     
     SMALL AMOUNT OF CONFORMER INCLUDED.

     Hz     ppm     Int.

   3070.83   7.684    147
   2786.25   6.972     53
   2778.17   6.952     55
   2736.05   6.847    106
   1659.39   4.153     22
   1656.34   4.145     35
   1651.31   4.132     34
   1648.25   4.125     24
   1164.40   2.914     43
   1159.52   2.902     42
   1148.68   2.875     40
   1140.29   2.854     38
    542.30   1.357   1000
    525.51   1.315     85
      0.00   0.001     32

in DMSO-d6