26699-00-3

N-苄氧羰基-L-异亮氨酸(双环己基)铵(26699-00-3)质谱(MS)

分子式:C26H42N2O4

分子量: 446.63

InChI:InChI=1/C14H19NO4.C12H23N/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17);11-13H,1-10H2/t10-,12-;/s3

InChIKey: QWMHUFMEYKIYPC-VOLJOMRMNA-N

Smiles:[C@H](C(=O)O)(NC(=O)OCC1C=CC=CC=1)[C@@H](C)CC.C1(CCCCC1)NC1CCCCC1 |&1:0,15,r|

Mass

MS-NW-9287          
N-benzyloxycarbonyl-L-isoleucine dicyclohexylamine salt
C14H19NO4 C12H23N   (Mass of molecular ion:    265)

   Source Temperature: 200 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      18.0       5.6
      27.0       3.8
      28.0       7.0
      29.0      15.2
      30.0       3.2
      39.0       6.3
      41.0      19.5
      42.0       1.6
      43.0       2.6
      44.0       4.7
      50.0       1.8
      51.0       4.8
      52.0       1.5
      53.0       2.5
      54.0       1.6
      55.0       7.4
      56.0      22.2
      57.0      19.2
      58.0       1.1
      63.0       1.7
      65.0       8.0
      67.0       1.3
      68.0       1.0
      69.0       2.8
      70.0       2.3
      73.0       3.1
      74.0       6.3
      77.0      10.8
      78.0       2.6
      79.0      23.1
      80.0       2.6
      81.0       1.9
      82.0       3.0
      83.0       4.4
      86.0       1.2
      89.0       3.1
      90.0       3.4
      91.0     100.0
      92.0      10.6
      96.0       1.0
      98.0       2.7
     100.0       3.6
     101.0      38.0
     102.0       1.6
     105.0       1.2
     107.0      19.9
     108.0      57.3
     109.0       4.5
     110.0       1.6
     112.0       1.2
     130.0       4.6
     138.0      45.6
     139.0       5.0
     148.0       3.7
     152.0       2.2
     176.0      10.7
     177.0       1.5
     181.0       5.7
     220.0       2.4
     265.0       3.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₄ H₁₉ N O₄	0.045 g : 0.5 ml CDCl₃
N-benzyloxycarbonyl-L-isoleucine dicyclohexylamine salt

    Assign.     Shift(ppm)

      A             9.5
      B             7.36
      C             7.32
      D             5.67
      E             5.087
      F             4.015
      G             2.927
      J             1.97
      K             1.76
      L             1.62
      M             1.51
      N             1.42
      P          1.22 to 1.13
      Q             0.954
      R             0.908

     Hz     ppm     Int.

   2942.35   7.363   1000
   2935.94   7.347    657
   2928.01   7.327    245
   2925.87   7.322    215
   2923.58   7.316    236
   2270.36   5.681    175
   2262.57   5.662    178
   2033.08   5.088    844
   1610.72   4.031    165
   1606.90   4.021    184
   1602.94   4.011    180
   1598.97   4.001    172
   1181.64   2.957    136
   1177.98   2.948    114
   1173.25   2.936    175
   1170.04   2.928    258
   1166.38   2.919    169
   1162.26   2.909    114
   1160.74   2.905    103
   1158.29   2.899    138
    791.93   1.982    415
    780.49   1.953    482
    766.45   1.918     91
    705.87   1.767    353
    705.26   1.765    352
    693.66   1.736    430
    652.62   1.633    251
    647.28   1.620    155
    642.24   1.608    208
    641.78   1.606    208
    612.64   1.533     88
    609.44   1.525     97
    605.01   1.514    115
    603.64   1.511    121
    599.52   1.501    108
    596.01   1.492    116
    591.89   1.482    114
    587.92   1.472    109
    584.11   1.462    158
    579.68   1.451    146
    579.38   1.450    146
    578.92   1.449    146
    571.59   1.431    326
    568.39   1.423    267
    568.08   1.422    267
    559.54   1.401    328
    551.61   1.381    130
    551.15   1.380    131
    547.64   1.371    136
    495.76   1.241    148
    488.89   1.224    269
    485.84   1.216    320
    482.03   1.207    354
    479.58   1.200    291
    472.26   1.182    449
    469.97   1.176    397
    466.00   1.167    306
    460.21   1.152    472
    451.20   1.129    241
    438.69   1.098    132
    384.83   0.963    702
    377.96   0.946    702
    370.33   0.927    459
    362.85   0.908    785
    355.53   0.890    386

in CDCl3