CYCLOBARBITAL(52-31-3) IR1

Product NameCYCLOBARBITAL

CAS 52-31-3

Molecular FormulaC12H16N2O3

Molecular Weight236.27

InChIInChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)

InChIKey WTYGAUXICFETTC-UHFFFAOYSA-N

SmilesC1(=O)NC(=O)C(C2CCCCC=2)(CC)C(=O)N1

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¹HNMR

¹³CNMR

IR1

    Assign.     Shift(ppm)

      A             9.62
      B             5.825
      C             2.213
      D             2.08
      E             2.00
      F             1.606
      G             1.536
      J             0.877

Spectral Code: 1H NMR : 400 MHz in CDCl3

       ppm   Int.  Assign.

      171.52  1000      1
      149.85   565      2
      134.11   690      3
      127.19   709      4
       62.81   685      5
       26.89   446      6
       25.58   664      7 *
       25.43   755      8 *
       22.72   669      9 #
       21.52   659     10 #
        9.64   593     11

Spectral Code: 13C NMR : in CDCl3

Spectral Code: IR : nujol mull

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