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返回ChemicalBook首页>CAS数据库列表>69632-32-2更多图谱> R-(-)-3,5-二硝基-N-(1-苯基乙基)苄胺(69632-32-2)质谱(MS)

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

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    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

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

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

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KBr disc

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nujol mull

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4880 A,200 M,powder

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