Xylene Cyanole FF(2650-17-1) ¹H NMR

Molecular FormulaC25H29N2NaO6S2

Molecular Weight540.62

InChIInChI=1S/C25H28N2O6S2.Na/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1/b25-19-,27-23+;

InChIKey VVLFAAMTGMGYBS-AHRQKMASSA-M

SmilesC(=C1C=CC(=NCC)C(C)=C1)(C1C=CC(NCC)=C(C)C=1)C1=CC=C(S([O-])(=O)=O)C=C1S(=O)(=O)O.[Na+] |c:0,4|

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¹HNMR

IR1

IR2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₅ H₂₇ N₂ Na O₆ S₂	saturated in DMSO-d₆
Xylene Cyanole FF

    Assign.     Shift(ppm)

      A             8.232
      B             7.89
      C             7.649
      D             7.215
      E             7.060
      F             6.928
      G             6.873
      J     *1      3.45
      K     *1      3.43
      L             2.083
      M             1.209

     Hz     ppm     Int.

   3290.89   8.235    244
   3289.18   8.231    254
   3151.49   7.886    125
   3062.26   7.663    122
   3060.55   7.659    120
   3054.44   7.643    135
   3052.73   7.639    146
   2889.53   7.231    113
   2887.45   7.225    115
   2880.49   7.208    132
   2878.42   7.203    142
   2822.27   7.062    237
   2820.92   7.059    234
   2772.95   6.939    185
   2765.14   6.919    189
   2751.46   6.885    261
   2742.19   6.862    244
   1386.11   3.469    154
   1383.67   3.463     94
   1379.64   3.453    234
    832.64   2.084   1000
    490.36   1.227    438
    483.28   1.210    947
    476.07   1.192    430

KBr disc