30034-03-8

头孢孟多钠(30034-03-8)核磁图(¹³CNMR)

分子式:C18H17N6NaO5S2

分子量: 484.48

InChI:InChI=1/C18H18N6O5S2.Na/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9;/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29);/q;+1/p-1/t11-,13-,16-;/s3

InChIKey: OJMNTWPPFNMOCJ-XBHRJDBTNA-M

Smiles:N12C([C@@H](NC(=O)[C@H](O)C3=CC=CC=C3)[C@H]1SCC(CSC1=NN=NN1C)=C2C(=O)[O-])=O.[Na+] |&1:2,6,14,r|

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₈ H₁₇ N₆ Na O₅ S₂	0.038 g : 0.5 ml DMSO-d₆
cefamandole sodium

    Assign.     Shift(ppm)

      A             8.62
      B             7.444
      C             7.317
      D             7.262
      E             6.32
      F             5.549
      G             5.12
      J             4.943
      K     *1      4.417
      L     *1      4.236
      M             3.915
      N     *2      3.571
      P     *2      3.395
     
     J(A,F)=9.2 HZ
     J(F,J)=4.9 HZ
     J(K,L)=-12.5 HZ
     J(N,P)=-17.7 HZ
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   3448.49   8.629     62
   3439.33   8.606     66
   2980.59   7.459     73
   2978.88   7.454    105
   2971.92   7.437    140
   2933.35   7.340     43
   2932.01   7.337     69
   2924.93   7.319    157
   2923.46   7.316     76
   2918.82   7.304     48
   2917.48   7.301    101
   2908.94   7.279     38
   2907.47   7.276     70
   2906.13   7.272     40
   2900.27   7.258     79
   2224.85   5.567     45
   2220.09   5.556     51
   2215.82   5.545     47
   2210.94   5.533     48
   2046.02   5.120     60
   1977.78   4.949    155
   1972.90   4.937    138
   1772.09   4.435     66
   1759.77   4.404     80
   1698.49   4.250     71
   1686.04   4.219     55
   1564.70   3.916   1000
   1437.62   3.598     50
   1419.92   3.553     70

in DMSO-d6