50-59-9

頭孢噻啶(50-59-9)質(zhì)譜(MS)

產(chǎn)品名稱:頭孢噻啶

分子式:C19H17N3O4S2

分子量: 415.48

InChI:InChI=1/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/s3

InChIKey: CZTQZXZIADLWOZ-SJOUZHOVNA-N

Smiles:N12C([C@@H](NC(=O)CC3SC=CC=3)[C@@]1([H])SCC(C[N+]1=CC=CC=C1)=C2C([O-])=O)=O |&1:2,12,r|

Mass

MS-IW-4291          
cefaloridine
C19H17N3O4S2        (Mass of molecular ion:    415)

   Source Temperature: 180 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      16.0       1.2
      17.0       2.0
      18.0      10.3
      26.0       4.0
      27.0       2.0
      28.0       6.3
      32.0       2.2
      33.0       1.0
      34.0       3.5
      37.0       1.1
      38.0       2.4
      39.0       7.9
      41.0       1.0
      43.0       1.0
      44.0      67.6
      45.0       4.8
      49.0       2.1
      50.0      13.0
      51.0      23.6
      52.0      73.1
      53.0      10.0
      57.0       1.1
      60.0       5.8
      69.0       1.0
      70.0       1.2
      75.0       1.9
      76.0       1.5
      78.0      12.8
      79.0     100.0
      80.0       8.0
      96.0       4.8
      97.0      23.3
      98.0       4.2
      99.0       1.6
     112.0       1.2
     122.0       1.3
     123.0       1.1
     124.0       9.1
     125.0       1.3
     139.0       1.0
     141.0       1.5
     146.0       1.0
     156.0       1.7
     181.0       1.8
     182.0       1.5
     193.0       2.1
     208.0       1.7
     225.0       1.6
     292.0       1.0

400 MHz in D2O

¹H NMR	399.65 MHz
C₁₉ H₁₇ N₃ O₄ S₂	0.041 g : 0.5 ml D₂O
cefaloridine

    Assign.     Shift(ppm)

      A             8.943
      B             8.553
      C             8.072
      D             7.289
      E             6.97
      F             6.97
      G             5.651
      J     *1      5.543
      K     *1      5.326
      L             5.119
      M     *2      3.857
      N     *2      3.826
      P     *3      3.560
      Q     *3      3.115
     
     ASSIGNED BY C-H COSY AND LAOCN PROGRAM.
     J(G,L)=4.9HZ
     J(J,K)=-14.6HZ
     J(M,N)=-15.9HZ
     J(P,Q)=-18.0HZ

     Hz     ppm     Int.

   3577.12   8.951    422
   3571.62   8.937    442
   3427.28   8.576     77
   3426.21   8.574    123
   3424.84   8.570     72
   3418.43   8.554    260
   3411.56   8.537     92
   3410.49   8.534    144
   3409.27   8.531     79
   3233.03   8.090    333
   3226.32   8.073    407
   3225.25   8.071    379
   3218.54   8.054    284
   2916.41   7.298    280
   2914.28   7.293    256
   2911.83   7.286    223
   2910.00   7.282    304
   2789.76   6.981   1000
   2787.93   6.976    337
   2785.19   6.970    427
   2781.83   6.961    127
   2260.89   5.658    348
   2256.01   5.645    361
   2223.66   5.565    219
   2209.17   5.528    284
   2134.86   5.342    267
   2120.21   5.306    199
   2048.34   5.126    549
   2043.46   5.114    503
   1554.57   3.890    114
   1538.70   3.851    540
   1531.98   3.834    532
   1516.27   3.794    118
   1432.50   3.585    217
   1414.49   3.540    249
   1253.05   3.136    274
   1235.20   3.091    230

in D2O