Boc-O-benzyl-L-tyrosine(2130-96-3) IR1

Molecular FormulaC21H25NO5

Molecular Weight371.43

InChIInChI=1S/C21H25NO5/c1-21(2,3)27-20(25)22-18(19(23)24)13-15-9-11-17(12-10-15)26-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1

InChIKey ZAVSPTOJKOFMTA-SFHVURJKSA-N

SmilesC(O)(=O)[C@H](CC1=CC=C(OCC2=CC=CC=C2)C=C1)NC(OC(C)(C)C)=O

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Mass

MS-IW-6140          
o-benzyl-N-tert-butoxycarbonyl-L-tyrosine
C21H25NO5           (Mass of molecular ion:    371)

   Source Temperature: 160 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      18.0       4.6
      27.0       1.6
      28.0       2.9
      29.0       2.5
      31.0       2.2
      39.0       4.9
      40.0       1.1
      41.0      15.9
      44.0      14.7
      51.0       1.2
      53.0       1.0
      55.0       3.9
      56.0       8.5
      57.0       6.8
      59.0       8.7
      65.0       4.9
      89.0       1.1
      91.0     100.0
      92.0       8.5
     107.0       3.2
     197.0      37.7
     198.0       6.1
     233.0       2.0
     235.0       3.4
     254.0       1.8
     263.0      25.4
     264.0       4.6
     278.0       5.3
     279.0       1.0
     297.0       2.7
     298.0       1.7
     310.0       1.9
     315.0       1.4
     371.0       2.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₁ H₂₅ N O₅	0.041 g : 0.5 ml CDCl₃
O-benzyl-N-tert-butoxycarbonyl-L-tyrosine

    Assign.     Shift(ppm)

      A            10.5
      B             7.402
      C             7.364
      D             7.311
      E             7.10
      F             6.909
      G             6.47
      G             4.97
      J             5.017
      K             4.58
      K             4.34
      L     *1      3.12
      M     *1      3.03
      M     *1      2.86
      N             1.416
      N             1.299
     
     mixture of internal rotomers

     Hz     ppm     Int.

   2965.55   7.421    151
   2963.71   7.416    211
   2957.15   7.400    439
   2956.54   7.398    402
   2955.78   7.396    388
   2950.59   7.383    201
   2949.52   7.381    268
   2947.54   7.376     83
   2942.50   7.363    469
   2940.83   7.359    178
   2936.55   7.348    119
   2934.88   7.344    211
   2928.31   7.328     98
   2926.79   7.324    163
   2924.96   7.319     85
   2922.52   7.313     61
   2919.77   7.306    161
   2916.72   7.299     39
   2914.12   7.292     34
   2912.60   7.288     46
   2839.66   7.106    172
   2831.88   7.086    157
   2765.20   6.920    278
   2756.65   6.898    236
   2005.31   5.018    894
   1992.03   4.985     54
   1983.95   4.965     55
    566.41   1.418   1000
    546.11   1.367     34
    544.43   1.363     33
    543.37   1.360     33
    542.91   1.359     33
    542.60   1.358     33
    542.14   1.357     33
    541.53   1.356     33
    540.92   1.354     32
    540.62   1.353     32
    540.16   1.352     32
    539.70   1.351     32
    519.41   1.300    343

in CDCl3