12768-78-4

ERIO GREEN B(12768-78-4) IR1

Molecular FormulaC31H33N2NaO6S2

Molecular Weight616.72

InChIInChI=1S/C31H34N2O6S2.Na/c1-5-32(6-2)25-13-9-22(10-14-25)31(23-11-15-26(16-12-23)33(7-3)8-4)30-21-28(41(37,38)39)20-24-19-27(40(34,35)36)17-18-29(24)30;/h9-21H,5-8H2,1-4H3,(H-,34,35,36,37,38,39);/q;+1/p-1

InChIKey UWGCNDBLFSEBDW-UHFFFAOYSA-M

SmilesC(=C1C=CC(=[N+](CC)CC)C=C1)(C1=CC=C(N(CC)CC)C=C1)C1C=C(C=C2C=C(S([O-])(=O)=O)C=CC=12)S([O-])(=O)=O.[Na+] |t:0,4|

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¹HNMR

¹³CNMR

IR1

ERIO GREEN B(12768-78-4) IR1

    Assign.     Shift(ppm)

      A     *1      8.60
      B     *1      8.43
      C             7.76
      D             7.403
      E             6.99
      F             6.923
      G             6.614
      J             3.43
      K             1.02

Spectral Code: 1H NMR : 400 MHz in D2O

ERIO GREEN B(12768-78-4) IR1

       ppm   Int.  Assign.

      170.89   130      1
      154.79   336      2
      146.31   144      3 *
      145.06   158      4 *
      139.39   506      5
      136.68   162      6
      132.24   147      7 #
      131.82   157      8 #
      129.05   129      9
      127.91   124     10
      126.75   348     11
      125.91   137     12 *1
      125.09   209     13 *1
                       14
      114.13   534     15
       45.34   548     16
       12.60  1000     17
     
     ASSIGNED BY C-H COSY.

Spectral Code: 13C NMR : in DMSO-d6