[1,1'-(Naphthalene-1,8-diyl)bis(1H-1,2,3-triazole)]-4,5'-dicarboxylic acid diethyl ester(91165-68-3) IR1

Product Name[1,1'-(Naphthalene-1,8-diyl)bis(1H-1,2,3-triazole)]-4,5'-dicarboxylic acid diethyl ester

Molecular FormulaC20H18N6O4

Molecular Weight406.39

InChIInChI=1S/C20H18N6O4/c1-3-29-19(27)14-12-25(24-22-14)15-9-5-7-13-8-6-10-16(18(13)15)26-17(11-21-23-26)20(28)30-4-2/h5-12H,3-4H2,1-2H3

InChIKey NUGPYUSLSBILFG-UHFFFAOYSA-N

SmilesN1(C2=C3C(C=CC=C3N3C(C(OCC)=O)=CN=N3)=CC=C2)C=C(C(OCC)=O)N=N1

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¹HNMR

¹³CNMR

IR1

    Assign.     Shift(ppm)

      A     *1      8.26
      B     *1      8.25
      C     *2      7.883
      D     *2      7.858
      E     *3      7.74
      F     *3      7.71
      G     *4      7.50
      J     *4      7.49
      K             4.441
      L             4.175
      M             1.422
      N             1.157
     
     J(G,E)=J(F,J)=7.3HZ. J(A,G)=J(B,J)=1.2HZ.
     J(A,E)=J(B,F)=8.3HZ. J(L,N)=J(K,M)=7.2HZ.

Spectral Code: 1H NMR : 400 MHz in CDCl3

       ppm   Int.  Assign.

      160.03   269      1
      157.02   273      2
      139.94   335      3
      137.17   901      4
      135.32   458      5
      132.38   818      6 *
      132.01   924      7 *
      131.16   364      8
                        9 #
      130.82   313     10 #
      130.11   869     11
      129.70   923     12 *1
      129.38   848     13 *1
      126.27   914     14 #1
      126.03   888     15 #1
      124.25   218     16
       61.91   904     17
       61.32  1000     18
       14.35   803     19
       13.79   920     20

Spectral Code: 13C NMR : in CDCl3

Spectral Code: IR : KBr disc

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