146-22-5

硝西泮(146-22-5)核磁图(¹³CNMR)

产品名称:硝西泮

CAS:146-22-5

分子式:C15H11N3O3

分子量: 281.27

InChI:InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)

InChIKey: KJONHKAYOJNZEC-UHFFFAOYSA-N

Smiles:N1C2=CC=C([N+]([O-])=O)C=C2C(C2=CC=CC=C2)=NCC1=O

Mass

MS-IW-3438          
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
C15H11N3O3          (Mass of molecular ion:    281)

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

      17.0       1.6
      18.0       7.9
      27.0       1.9
      28.0       5.0
      30.0       1.6
      38.0       1.7
      39.0       5.9
      41.0       1.1
      50.0       5.3
      51.0      16.2
      52.0       5.5
      53.0       1.4
      61.0       1.0
      62.0       4.8
      63.0      13.4
      64.0       3.4
      65.0       4.9
      69.5       1.9
      74.0       4.5
      75.0       9.6
      75.5       4.3
      76.0      20.2
      76.5       2.9
      77.0      28.1
      78.0       6.2
      80.0       1.1
      81.0       1.0
      81.5       2.2
      82.0       2.4
      82.5       2.7
      83.5       2.2
      86.0       2.0
      87.0       3.1
      88.0       3.2
      88.5       2.2
      89.0      13.3
      89.5       5.3
      90.0       9.3
      90.5       1.0
      91.0      10.2
      92.0       1.5
      95.5       4.4
      96.0       1.2
      97.0       1.0
      98.0       1.8
      99.0       2.0
     100.0       1.8
     101.0       2.5
     102.0       7.8
     102.5       3.9
     103.0      19.4
     103.5       7.2
     104.0       9.2
     105.0       1.7
     108.0       1.2
     108.5       3.4
     111.0       1.5
     113.0       2.8
     114.0       2.1
     115.0       3.2
     116.0       5.3
     117.0       5.2
     117.5       4.6
     118.0       2.4
     125.0       1.8
     126.0       5.2
     126.5       1.1
     127.0       3.9
     128.0       2.8
     129.0       2.7
     130.0       2.8
     132.0       1.6
     138.0       1.2
     139.0       3.9
     140.0       3.3
     141.0       1.2
     144.0       1.3
     149.0       1.7
     150.0       5.4
     151.0      13.2
     152.0      12.8
     153.0       4.8
     154.0       1.4
     163.0       3.3
     164.0       3.9
     165.0       3.6
     166.0       3.6
     167.0       3.9
     168.0       1.4
     175.0       1.4
     176.0       2.7
     177.0       8.7
     178.0      13.2
     179.0      19.9
     180.0       6.8
     181.0       1.2
     190.0       2.9
     191.0       2.6
     192.0       3.6
     193.0       4.1
     194.0       5.0
     195.0       2.4
     203.0       1.2
     204.0       2.5
     205.0      33.2
     206.0      61.2
     207.0      25.8
     208.0       5.0
     209.0       1.0
     220.0       1.0
     221.0       1.9
     222.0       5.5
     223.0       2.3
     224.0       1.0
     225.0       4.9
     233.0       2.7
     234.0      63.8
     235.0      14.8
     236.0       5.1
     237.0       1.8
     250.0       1.0
     251.0       2.2
     252.0      51.7
     253.0      95.1
     254.0      45.0
     255.0       6.7
     264.0      33.7
     265.0       6.3
     280.0     100.0
     281.0      92.1
     282.0      15.5
     283.0       1.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₅ H₁₁ N₃ O₃	0.038 g : 0.5 ml DMSO-d₆
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

    Assign.     Shift(ppm)

      A            11.19
      B             8.429
      C             8.031
      D             7.54
      E             7.54
      F             7.48
      G             7.47
      J             4.263

     Hz     ppm     Int.

   4473.27  11.193    453
   3374.94   8.445    386
   3372.19   8.438    394
   3365.94   8.423    401
   3363.19   8.416    441
   3211.06   8.035    675
   3208.31   8.028    664
   3026.89   7.574     57
   3025.51   7.571    118
   3023.99   7.567     86
   3020.78   7.559     88
   3018.34   7.553    369
   3017.43   7.551    476
   3016.05   7.547    608
   3010.41   7.533    504
   3008.88   7.529    906
   2992.25   7.488   1000
   2989.50   7.481    203
   2983.40   7.466    921
   2978.52   7.453    121
   2976.84   7.449    267
   2975.92   7.447    183
   1703.95   4.264    225

in DMSO-d6

KBr disc

nujol mull

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硝西泮(146-22-5)核磁图(13CNMR)

硝西泮(146-22-5)核磁图(¹³CNMR)