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120-73-0

嘌呤(120-73-0)質(zhì)譜(MS)

產(chǎn)品名稱:嘌呤

CAS:120-73-0

分子式:C5H4N4

分子量: 120.11

InChI:InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)

InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N

Smiles:N1C2C(=NC=NC=2)NC=1

  • 圖譜
    Mass 

    MS-KW-0258          
purine
C5H4N4              (Mass of molecular ion:    120)


       Source Temperature: 150 °C
   Sample Temperature: 130 °C
   Direct, 75 eV


          27.0       1.8
      28.0      16.8
      38.0       6.4
      39.0       8.2
      40.0       4.5
      41.0       1.8
      46.5       1.3
      51.0       1.8
      52.0       9.9
      53.0       3.4
      64.0       1.1
      65.0       6.1
      66.0      31.1
      67.0       3.0
      92.0       4.0
      93.0      22.7
      94.0       1.4
     119.0       2.7
     120.0     100.0
     121.0       7.3

400 MHz in DMSO-d6

400 MHz in D2O

  • 圖譜

    1H NMR 399.65 MHz
    C5 H4 N4 0.036 g : 0.5 ml DMSO-d6
    purine
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A            13.5
      B             9.207
      C             8.993
      D             8.703
     
     ASSIGNED BY C-H COSY
  

         Hz     ppm     Int.


       3679.85   9.208   1000
   3594.17   8.994    888
   3478.99   8.706    637

  • 圖譜

    1H NMR 399.65 MHz
    C5 H4 N4 0.030 g : 0.5 ml D2O
    purine
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A             8.833
      B             8.719
      C             8.501
  

         Hz     ppm     Int.


       3530.40   8.834    833
   3484.86   8.720   1000
   3397.58   8.502    858

in DMSO-d6

in D20

in CDCl3

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KBr disc

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nujol mull

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ANION RADICAL, ELECTROLYTIC REDUCTION IN DMF

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