21691-43-0

N-芐氧羰基-DL-正纈氨酸(21691-43-0)紅外圖譜(IR1)

分子式:C13H17NO4

分子量: 251.28

InChI:InChI=1S/C13H17NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1

InChIKey: NSJDRLWFFAWSFP-NSHDSACASA-N

Smiles:C(O)(=O)[C@H](CCC)NC(OCC1=CC=CC=C1)=O

Mass

MS-NW-2357          
N-benzyloxycarbonyl-DL-norvaline
C13H17NO4           (Mass of molecular ion:    251)

   Source Temperature: 240 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      15.0       3.7
      17.0       1.6
      18.0       7.3
      26.0       3.6
      27.0      28.0
      28.0      44.4
      29.0      10.8
      30.0       4.6
      31.0       2.8
      37.0       2.2
      38.0       4.2
      39.0      19.7
      40.0       3.0
      41.0      26.1
      42.0       5.5
      43.0     100.0
      44.0       9.4
      45.0       1.4
      49.0       1.2
      50.0       8.6
      51.0      18.5
      52.0       6.0
      53.0       5.5
      53.5       1.1
      54.0       3.0
      55.0       7.5
      56.0      16.9
      57.0       1.3
      61.0       1.0
      62.0       2.2
      63.0       5.4
      64.0       1.6
      65.0      11.6
      66.0       1.0
      70.0       4.4
      71.0       7.0
      72.0       3.0
      73.0       7.7
      74.0       4.3
      75.0       1.5
      76.0       1.2
      77.0      40.0
      78.0       9.1
      79.0      83.4
      80.0       8.6
      82.0       1.0
      83.0       4.3
      89.0       6.3
      90.0       8.4
      91.0      70.1
      92.0       7.3
      98.0      19.5
      99.0       1.9
     101.0      26.2
     102.0       1.0
     105.0       3.3
     106.0       1.2
     107.0      57.4
     108.0      92.2
     109.0       7.1
     116.0       3.2
     162.0       4.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₁₇ N O₄	0.048 g : 0.5 ml CDCl₃
N-benzyloxycarbonyl-DL-norvaline

    Assign.     Shift(ppm)

      A            11.3
      B          7.35 to 7.32
      C             6.50
      C             5.38
      D          5.14 to 5.11
      E             4.409
      E             4.25
      F     *1      1.84
      G     *1      1.67
      K             1.40
      L             0.93
     
     MIXTURE OF ISOMERS DUE TO C-N RESTRICTED ROTATION

     Hz     ppm     Int.

   4503.33  11.269     41
   2945.13   7.370     75
   2939.09   7.355    353
   2934.69   7.344   1000
   2928.10   7.327    287
   2925.54   7.321    273
   2919.67   7.306    130
   2917.66   7.301     92
   2914.73   7.294     52
   2155.14   5.393     99
   2151.29   5.383     33
   2146.89   5.372    102
   2057.33   5.148    114
   2056.23   5.146    107
   2052.38   5.136     51
   2050.73   5.132     43
   2043.22   5.113    413
   2042.12   5.110    398
   1772.87   4.437     40
   1767.56   4.423     54
   1764.81   4.416     78
   1759.68   4.404     77
   1756.75   4.396     53
   1751.62   4.383     40
    685.78   1.716     41
    679.18   1.700     62
    677.90   1.697     71
    670.76   1.679     89
    664.16   1.662     81
    662.70   1.659     73
    656.65   1.644     76
    648.96   1.624     36
    576.79   1.444     32
    576.42   1.443     32
    569.28   1.425     93
    567.27   1.420     62
    566.72   1.419     61
    566.35   1.418     60
    562.14   1.407    160
    559.94   1.402    109
    559.57   1.401    109
    554.99   1.389    155
    552.98   1.384    123
    547.67   1.371     83
    545.84   1.366     84
    538.69   1.348     31
    379.34   0.950    241
    372.19   0.932    468
    364.87   0.913    256
    361.75   0.906    115
    361.20   0.904    115
    360.65   0.903    115
    355.34   0.890     49
    354.98   0.889     49
    354.61   0.888     49
    354.06   0.886     50
    353.33   0.885     50
    352.96   0.884     50

in CDCl3