64501-87-7

N-(4-硝基苯磺酰)-L-苯丙氨酸(64501-87-7)质谱(MS)

分子式:C15H14N2O6S

分子量: 350.35

InChI:InChI=1S/C15H14N2O6S/c18-15(19)14(10-11-4-2-1-3-5-11)16-24(22,23)13-8-6-12(7-9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19)/t14-/m0/s1

InChIKey: JVHRPLXWZFPXIJ-AWEZNQCLSA-N

Smiles:C(O)(=O)[C@H](CC1=CC=CC=C1)NS(C1=CC=C([N+]([O-])=O)C=C1)(=O)=O

Mass

MS-IW-5659          
N-(p-nitrophenylsulfonyl)-L-phenylalanine
C15H14N2O6S         (Mass of molecular ion:    350)

   Source Temperature: 180 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      18.0       3.1
      28.0       2.3
      39.0       1.9
      44.0       4.1
      50.0       2.7
      51.0       2.3
      63.0       1.7
      64.0       1.9
      65.0       7.6
      75.0       4.1
      76.0       5.6
      77.0       4.2
      89.0       2.0
      90.0       2.3
      91.0     100.0
      92.0      17.3
      93.0       1.4
     106.0       1.7
     117.0       4.9
     118.0      18.6
     119.0       7.8
     120.0       2.5
     122.0      12.9
     123.0       2.0
     147.0       3.3
     148.0      43.8
     149.0       4.6
     156.0       4.3
     163.0       2.0
     164.0       1.9
     186.0      11.6
     187.0       1.3
     204.0       5.0
     259.0       6.5
     304.0       3.0
     305.0       4.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₅ H₁₄ N₂ O₆ S	0.040 g : 0.5 ml DMSO-d₆
N-(p-nitrophenylsulfonyl)-L-phenylalanine

    Assign.     Shift(ppm)

      A            12.9
      B             8.75
      C             8.209
      D             7.758
      E             7.13
      F             3.983
      G     *1      3.004
      J     *1      2.731

     Hz     ppm     Int.

   5155.04  12.899     80
   3503.61   8.767    221
   3494.45   8.744    231
   3288.02   8.228     75
   3285.64   8.222    566
   3283.63   8.217    192
   3281.43   8.211     39
   3278.68   8.204    200
   3276.67   8.199    615
   3274.28   8.193     91
   3107.60   7.776     89
   3105.04   7.770    607
   3103.02   7.765    199
   3098.26   7.753    190
   3096.06   7.747    545
   3093.68   7.741     81
   2857.58   7.151    140
   2854.83   7.144    213
   2850.44   7.133   1000
   2849.34   7.130    923
   2846.96   7.124    359
   2845.86   7.121    277
   2843.11   7.115    195
   2840.55   7.108    103
   2838.90   7.104    146
   1604.36   4.015     57
   1599.41   4.003     69
   1594.46   3.990    107
   1590.25   3.980    107
   1585.31   3.967     75
   1580.54   3.955     62
   1210.55   3.030     95
   1205.78   3.018     99
   1196.81   2.995    126
   1192.05   2.983    115
   1102.66   2.760    123
   1092.77   2.735    128
   1088.92   2.725    110
   1079.03   2.700     99

in DMSO-d6