RIBOFLAVINE TETRABUTYRATE(752-56-7) ¹H NMR

Molecular FormulaC33H44N4O10

Molecular Weight656.72

InChIInChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m1/s1

InChIKey MJNIWUJSIGSWKK-FSGGQHMVSA-N

SmilesCC1C(C)=CC2N=C3C(=NC(=O)NC3=O)N(C[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)COC(=O)CCC)C=2C=1

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¹HNMR

¹³CNMR

IR1

       ppm   Int.  Assign.

      173.23   403      1 *
      172.94   319      2 *
      172.45   131      3 *
      172.32    64      4 *
      159.43   305      5
      154.65   236      6
      150.67    73      7
      148.10    52      8
      136.97   214      9
      136.02   131     10
      134.60   287     11
      132.86   119     12
      131.26    71     13
      116.67   122     14
       70.25   116     15
       69.05    48     16
       68.88   169     17
       61.76   119     18
       44.82    87     19
       35.95   460     20 #
                       21 #
       35.83    38     22 #
       35.43   295     23 #
       21.39   326     24
       19.46   337     25
       18.40   402     26 *1
       18.25   616     27 *1
                       28 *1
       17.65   401     29 *1
       13.61  1000     30 #1
                       31 #1
       13.56   511     32 #1
       13.26   474     33 #1

Spectral Code: 13C NMR : in CDCl3