Lumazine(487-21-8) ¹H NMR

Product NameLumazine

CAS 487-21-8

Molecular FormulaC6H4N4O2

Molecular Weight164.12

InChIInChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)

InChIKey UYEUUXMDVNYCAM-UHFFFAOYSA-N

SmilesN1C2C(=NC=CN=2)C(=O)NC1=O

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Mass

MS-NW-1868          
2,4-pteridinediol
C6H4N4O2 (H2O)      (Mass of molecular ion:    164)

   Source Temperature: 210 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      17.0       4.4
      18.0      20.7
      26.0       3.8
      27.0       2.6
      28.0       8.9
      29.0       1.1
      33.0       1.0
      38.0       7.8
      39.0      12.2
      40.0       8.1
      41.0       5.2
      42.0       1.5
      43.0       2.4
      44.0       2.2
      51.0       3.3
      52.0       5.2
      53.0      11.2
      54.0       2.9
      55.0       1.0
      57.0       1.3
      64.0       1.3
      65.0       5.9
      66.0      44.1
      67.0      12.0
      68.0       1.0
      69.0       3.2
      70.0       5.5
      77.0       1.6
      78.0       1.3
      92.0       1.5
      93.0      56.8
      94.0       5.4
     105.0       1.2
     120.0       1.8
     121.0      59.1
     122.0       5.1
     164.0     100.0
     165.0       8.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₄ N₄ O₂	0.040 g : 0.5 ml DMSO-d₆
2,4-pteridinediol

    Assign.     Shift(ppm)

      A     *1     11.9
      B     *1     11.7
      C     *2      8.679
      D     *2      8.559

     Hz     ppm     Int.

   4760.13  11.911     40
   4683.57  11.720     49
   3469.91   8.683    905
   3467.52   8.677   1000
   3427.05   8.576     24
   3421.92   8.563    984
   3419.54   8.557    928

in DMSO-d6