2922-28-3

腺嘌呤盐酸盐(2922-28-3)核磁图(¹³CNMR)

产品名称:腺嘌呤盐酸盐

CAS:2922-28-3

分子式:C5H6ClN5

分子量: 171.59

InChI:InChI=1S/C5H5N5.ClH/c6-4-3-5(9-1-7-3)10-2-8-4;/h1-2H,(H3,6,7,8,9,10);1H

InChIKey: UQVDQSWZQXDUJB-UHFFFAOYSA-N

Smiles:C12N=CNC=1N=CN=C2N.Cl

Mass

MS-NW-0241          
adenine hydrochloride
C5H5N5 HCl          (Mass of molecular ion:    135)

   Source Temperature: 200 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      17.0       3.9
      18.0      15.8
      27.0       3.0
      28.0      29.3
      29.0       6.0
      35.0      11.2
      36.0      62.5
      37.0       4.0
      38.0      22.0
      39.0       3.9
      40.0       2.8
      43.0       5.4
      53.0      12.3
      54.0      14.1
      55.0       3.0
      56.0       1.4
      64.0       1.6
      65.0       2.5
      66.0       8.2
      67.0       2.5
      68.0       3.0
      70.0       3.4
      80.0       3.7
      81.0      11.0
      92.0       1.9
      93.0       1.1
     107.0       2.1
     108.0      29.6
     109.0       2.2
     118.0       1.0
     119.0       1.1
     134.0       3.6
     135.0     100.0
     136.0       7.1

400 MHz DMSO-d6

90 MHz in D2O

¹H NMR	399.65 MHz
C₅ H₅ N₅	0.039 g : 0.5 ml DMSO-d₆
adenine hydrochloride

    Assign.     Shift(ppm)

      A     *1      9.5
      B     *1      9.1
      C             8.632
      D             8.610

     Hz     ppm     Int.

   3801.27   9.512     36
   3648.99   9.131     35
   3449.86   8.633    911
   3441.31   8.611   1000

¹H NMR	89.56 MHz
C₅ H₅ N₅	saturated in D₂O
adenine hydrochloride

    Assign.     Shift(ppm)

      A             8.480
      B             8.420
     
     SOLVENT PEAK REMOVED

     Hz     ppm     Int.

    764.13   8.533     39
    763.50   8.526     43
    763.19   8.522     51
    759.56   8.482   1000
    757.00   8.453    107
    754.19   8.422    970
    751.75   8.394     72
    751.44   8.391     68
    750.31   8.378     55
    749.56   8.370     54
    748.44   8.357     45
    747.88   8.351     39

in D2O