952-06-7

二苯乙酮肟(帕瑞昔布钠中间体)(952-06-7)质谱(MS)

产品名称:二苯乙酮肟(帕瑞昔布钠中间体)

CAS:952-06-7

分子式:C14H13NO

分子量: 211.26

InChI:InChI=1S/C14H13NO/c16-15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,16H,11H2

InChIKey: PWCUVRROUAKTLL-UHFFFAOYSA-N

Smiles:C(=NO)(C1=CC=CC=C1)CC1=CC=CC=C1

¹HNMR

IR1

IR2

Mass

MS-IW-8110          
deoxybenzoin oxime
C14H13NO            (Mass of molecular ion:    211)

   Source Temperature: 140 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      17.0       1.1
      18.0       6.0
      39.0       5.0
      41.0       1.4
      50.0       2.6
      51.0       8.2
      52.0       1.7
      62.0       1.0
      63.0       4.4
      64.0       1.6
      65.0      17.8
      66.0       1.4
      75.0       1.5
      76.0       5.6
      77.0      39.7
      78.0       3.5
      79.0       1.0
      82.0       1.2
      82.5       1.4
      83.0       1.5
      83.5       1.4
      89.0      10.1
      90.0      12.9
      91.0      84.8
      92.0      24.6
      93.0       9.1
      94.0       1.2
      95.5       1.3
      96.5       1.9
     102.0       1.3
     103.0      15.5
     104.0       6.6
     105.0       1.4
     105.5       1.1
     107.0       1.3
     109.0       2.0
     115.0       1.0
     116.0       6.0
     117.0       1.7
     118.0       1.1
     119.0       3.2
     120.0      15.0
     121.0       1.3
     132.0       1.3
     151.0       1.0
     152.0       3.1
     165.0      17.8
     166.0       6.7
     167.0       7.4
     168.0       1.5
     169.0       1.6
     176.0       1.5
     177.0       2.2
     178.0       5.6
     179.0       2.4
     180.0       1.1
     182.0       1.2
     191.0       1.4
     192.0      15.3
     193.0     100.0
     194.0      41.9
     195.0       9.0
     196.0       1.3
     210.0       8.0
     211.0      86.1
     212.0      14.6
     213.0       1.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₄ H₁₃ N O	0.038 g : 0.5 ml CDCl₃
deoxybenzoin oxime

    Assign.     Shift(ppm)

      A             9.62
      B             7.606
      C             7.32
      D             7.25
      E             7.18
      F             4.221

     Hz     ppm     Int.

   3847.05   9.627     70
   3044.89   7.619    240
   3042.60   7.614    253
   3039.86   7.607    173
   3038.79   7.604    262
   3035.13   7.595    269
   2926.94   7.324    666
   2924.35   7.318    491
   2922.06   7.312    247
   2921.14   7.310    344
   2920.07   7.307    351
   2902.22   7.262   1000
   2899.32   7.255    440
   2897.03   7.249    420
   2896.42   7.248    480
   2875.82   7.196    106
   2874.45   7.193    100
   2871.86   7.186     99
   2871.40   7.185    100
   2869.11   7.180    123
   2867.89   7.177    106
   2865.75   7.171    107
   1687.01   4.222    800

KBr disc