5850-44-2

PONCEAU 6R(5850-44-2) IR1

Molecular FormulaC20H10N2Na4O13S4

Molecular Weight706.52

InChIInChI=1S/C20H14N2O13S4.4Na/c23-20-17(39(33,34)35)8-10-7-11(36(24,25)26)9-16(38(30,31)32)18(10)19(20)22-21-14-5-6-15(37(27,28)29)13-4-2-1-3-12(13)14;;;;/h1-9,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;;;/q;4*+1/p-4/b22-21+;;;;

InChIKey FUSRXDHHILMBIG-LUAAAXEOSA-J

SmilesC12C(S([O-])(=O)=O)=CC(S([O-])(=O)=O)=CC1=CC(S([O-])(=O)=O)=C(O)C=2/N=N/C1C=CC(S([O-])(=O)=O)=C2C=CC=CC=12.[Na+].[Na+].[Na+].[Na+]

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¹HNMR

IR1

IR2

400 MHz in D2O

PONCEAU 6R(5850-44-2) IR1

¹H NMR	399.65 MHz
C₂₀ H₁₀ N₂ Na₄ O₁₃ S₄	0.020 g : 0.5 ml D₂O
ponceau 6R

    Assign.     Shift(ppm)

      A             8.915
      B             8.863
      C             8.750
      D             8.604
      E             8.42
      F             8.41
      G             8.297
      J     *1      7.88
      K     *1      7.84

     Hz     ppm     Int.

   3567.26   8.926    523
   3563.96   8.918     55
   3563.72   8.918     55
   3562.87   8.915     46
   3562.50   8.915     46
   3562.13   8.914     46
   3561.65   8.912     46
   3561.40   8.912     46
   3561.04   8.911     46
   3560.42   8.909     64
   3558.96   8.906    578
   3556.64   8.900    110
   3555.54   8.897     55
   3543.46   8.867    624
   3541.50   8.862    734
   3537.96   8.853     55
   3501.71   8.762    294
   3501.34   8.762    284
   3500.85   8.760    266
   3499.27   8.756    101
   3498.54   8.755     64
   3498.17   8.754     55
   3497.80   8.753     46
   3496.22   8.749     46
   3495.61   8.747     55
   3494.02   8.743    284
   3492.68   8.740    312
   3489.99   8.733     55
   3442.02   8.613     46
   3441.65   8.612     46
   3438.84   8.605   1000
   3434.69   8.595     46
   3373.66   8.442     46
   3370.36   8.434    312
   3368.04   8.428     83
   3367.07   8.426     64
   3366.58   8.424     55
   3366.09   8.423     64
   3361.94   8.413    844
   3359.99   8.408    688
   3356.45   8.399     73
   3355.10   8.396     46
   3320.19   8.308    578
   3317.14   8.301     73
   3316.28   8.298     46
   3315.31   8.296     46
   3311.89   8.287    569
   3309.33   8.281     83
   3308.47   8.279     46
   3159.30   7.906    110
   3157.96   7.902    147
   3156.74   7.899     64
   3156.37   7.898     55
   3155.76   7.897     46
   3155.27   7.896     46
   3154.30   7.893     46
   3152.47   7.889    229
   3151.12   7.885    294
   3149.90   7.882    193
   3149.66   7.882    193
   3147.95   7.877     73
   3147.34   7.876     55
   3146.73   7.874     55
   3145.51   7.871     64
   3144.17   7.868    239
   3142.82   7.864    257
   3142.46   7.864    248
   3140.63   7.859    257
   3139.16   7.855    284
   3137.21   7.850     83
   3136.47   7.849     64
   3135.62   7.846     46
   3135.38   7.846     46
   3133.67   7.842    128
   3132.20   7.838    266
   3130.98   7.835    275
   3128.91   7.830     73
   3128.30   7.828     55
   3127.93   7.827     46
   3125.12   7.820    119
   3124.15   7.818    128
   3122.92   7.815     64
   3122.31   7.813     46

KBr disc

nujol mull

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