19728-57-5

CBZ-DL-组氨酸(19728-57-5)核磁图(¹³CNMR)

CAS:19728-57-5

分子式:C14H15N3O4

分子量: 289.29

InChI:InChI=1S/C14H15N3O4/c18-13(19)12(6-11-7-15-9-16-11)17-14(20)21-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H,15,16)(H,17,20)(H,18,19)/t12-/m0/s1

InChIKey: WCOJOHPAKJFUDF-LBPRGKRZSA-N

Smiles:C(O)(=O)[C@H](CC1N=CNC=1)NC(OCC1=CC=CC=C1)=O

Mass

MS-NW-2555          
N(alpha)-benzyloxycarbonyl-DL-histidine
C14H15N3O4          (Mass of molecular ion:    289)

   Source Temperature: 250 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      16.0       1.6
      17.0       1.6
      18.0       7.6
      26.0       4.1
      27.0       8.5
      28.0      23.9
      29.0       4.8
      30.0       1.3
      31.0       3.0
      37.0       2.5
      38.0       4.7
      39.0      14.9
      40.0       4.1
      41.0       5.3
      42.0       3.6
      43.0       2.8
      44.0      44.2
      45.0       1.0
      49.0       1.1
      50.0       8.7
      51.0      20.6
      52.0       9.6
      53.0       9.5
      53.5       1.5
      54.0      16.7
      55.0       8.6
      57.0       2.0
      61.0       1.1
      62.0       2.1
      63.0       5.5
      64.0       1.7
      65.0       9.4
      66.0       2.7
      67.0       1.3
      68.0       1.1
      69.0       1.4
      73.0       1.0
      74.0       2.9
      75.0       1.6
      76.0       1.5
      77.0      48.9
      78.0      11.4
      79.0     100.0
      80.0      11.9
      81.0      99.2
      82.0      34.4
      83.0       2.3
      89.0       6.3
      90.0       8.4
      91.0      32.4
      92.0       3.7
      93.0       1.6
      94.0       1.6
     105.0       4.2
     106.0       1.6
     107.0      64.8
     108.0      88.1
     109.0      40.1
     110.0       5.4
     120.0       1.3
     135.0       3.0
     136.0       3.6
     137.0       9.2
     138.0       4.7
     171.0       2.0
     181.0       3.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₄ H₁₅ N₃ O₄	0.035 g : 0.5 ml DMSO-d₆
N(alpha)-benzyloxycarbonyl-DL-histidine

    Assign.     Shift(ppm)

      A             7.668
      B             7.53
      C          7.36 to 7.27
      D             6.856
      E             6.7
      F             5.007
      G             4.231
      J     *1      2.970
      K     *1      2.868
     
     J(B,G)=8.4HZ
     J(G,J)=5.1HZ
     J(G,K)=9.0HZ
     J(J,K)=-15.1HZ

     Hz     ppm     Int.

   3064.58   7.669    539
   3013.43   7.541    258
   3005.25   7.520    258
   2948.61   7.378    160
   2941.53   7.361    394
   2940.06   7.357    393
   2937.62   7.351    266
   2934.33   7.343    715
   2928.71   7.329    963
   2922.12   7.312    435
   2919.56   7.306    363
   2739.99   6.856    469
   2012.08   5.035     43
   2010.13   5.030     55
   2009.64   5.029     56
   2009.28   5.028     57
   2008.54   5.026     64
   2000.98   5.007   1000
   1705.44   4.268     32
   1701.54   4.258     98
   1699.58   4.253     68
   1696.66   4.246    120
   1695.43   4.243    104
   1693.24   4.237    172
   1688.48   4.225    162
   1684.94   4.217    106
   1679.93   4.204     78
   1199.34   3.001     93
   1199.10   3.001     93
   1197.02   2.996     59
   1194.34   2.989    107
   1190.92   2.980     45
   1190.19   2.979     44
   1184.45   2.964    181
   1179.57   2.952    167
   1173.34   2.936     34
   1171.75   2.932     31
   1171.14   2.931     30
   1156.25   2.894    165
   1147.46   2.872    175
   1143.92   2.863     71
   1141.60   2.857    112
   1137.82   2.848     42
   1136.84   2.845     41
   1136.35   2.844     40
   1132.81   2.835    101

in DMSO-d6