69632-32-2

R-(-)-3,5-二硝基-N-(1-苯基乙基)苄胺(69632-32-2)质谱(MS)

分子式:C15H13N3O5

分子量: 315.28

InChI:InChI=1S/C15H13N3O5/c1-10(11-5-3-2-4-6-11)16-15(19)12-7-13(17(20)21)9-14(8-12)18(22)23/h2-10H,1H3,(H,16,19)/t10-/m1/s1

InChIKey: ABEVDCGKLRIYRW-SNVBAGLBSA-N

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

Mass

MS-NW-8038          
R-(-)-N-(alpha-methylbenzyl)-3,5-dinitrobenzamide
C15H13N3O5          (Mass of molecular ion:    315)

   Source Temperature: 210 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      17.0       1.0
      18.0       5.4
      27.0       2.3
      28.0       5.5
      30.0       1.7
      39.0       1.6
      42.0      17.7
      43.0       2.2
      50.0       1.7
      51.0       4.5
      52.0       1.2
      63.0       3.5
      65.0       1.2
      74.0       3.7
      75.0      28.7
      76.0       3.9
      77.0      14.7
      78.0       6.9
      79.0      11.5
      91.0       2.5
     102.0       1.2
     103.0      19.3
     104.0      42.3
     105.0      26.2
     106.0       3.4
     107.0      23.1
     108.0       1.8
     119.0       1.6
     120.0       9.6
     121.0       5.2
     149.0      34.1
     150.0       3.2
     165.0       1.7
     179.0       5.2
     180.0       1.5
     194.0       1.6
     195.0     100.0
     196.0       8.8
     197.0       1.5
     268.0       1.2
     298.0       3.6
     300.0      88.0
     301.0      14.7
     302.0       2.1
     314.0       6.0
     315.0      64.0
     316.0      11.5
     317.0       1.6

400 MHz in CDCl3

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₅ H₁₃ N₃ O₅	0.040 g : 0.5 ml CDCl₃
R-(-)-N-(alpha-methylbenzyl)-3,5-dinitrobenzamide

    Assign.     Shift(ppm)

      A             9.064
      B             8.961
      C             7.46
      D             7.308
      E             7.266
      F             7.192
      G             5.240
      J             1.609

     Hz     ppm     Int.

   3624.73   9.070    253
   3622.59   9.065    493
   3620.61   9.060    289
   3582.46   8.964   1000
   3580.32   8.959    926
   2986.45   7.473    106
   2978.97   7.454    111
   2927.25   7.325    164
   2925.72   7.321    234
   2918.55   7.303    493
   2910.77   7.284    315
   2908.78   7.279    103
   2903.44   7.265    603
   2902.07   7.262    211
   2895.81   7.246    215
   2881.32   7.210    108
   2879.79   7.206    176
   2878.27   7.202    100
   2875.06   7.194     81
   2872.62   7.188    201
   2870.33   7.183     59
   2866.97   7.174     51
   2865.60   7.171     75
   2864.23   7.167     43
   2101.44   5.259    110
   2094.27   5.241    163
   2087.10   5.223    112
   2080.08   5.205     31
    646.51   1.618    863
    639.65   1.601    859

¹H NMR	89.56 MHz
C₁₅ H₁₃ N₃ O₅	0.038 g : 0.5 ml CDCl₃
R-(-)-N-(alpha-methylbenzyl)-3,5-dinitrobenzamide

    Assign.     Shift(ppm)

      A             9.049
      B             8.956
      C             7.49
      D          7.30 to 7.25
      E             5.234
      F             1.605
     
     J(C,E)=7.5HZ

     Hz     ppm     Int.

    812.88   9.077    179
    810.69   9.052    324
    808.81   9.031    372
    807.06   9.012     83
    802.88   8.965   1000
    800.88   8.943    591
    674.81   7.535    112
    670.75   7.490     62
    667.25   7.451    127
    663.00   7.403     55
    662.63   7.399     56
    662.19   7.394     56
    660.75   7.378     64
    660.38   7.374     63
    658.69   7.355    103
    656.88   7.335    201
    653.88   7.302    369
    651.50   7.275    903
    648.06   7.237    392
    646.25   7.216    293
    645.31   7.206    238
    644.56   7.197    233
    641.50   7.163    132
    639.75   7.144     78
    639.31   7.139     84
    638.06   7.125     49
    476.00   5.315     92
    469.06   5.238    133
    461.63   5.155     94
    151.19   1.689     59
    147.25   1.645    676
    140.25   1.566    644
    136.50   1.525     57

in CDCl3