24968-67-0

甲基乙二醛双胍基腙盐酸盐(24968-67-0)核磁图(¹³CNMR)

分子式:C5H16Cl2N8O

分子量: 275.14

InChI:InChI=1S/C5H12N8.2ClH.H2O/c1-3(11-13-5(8)9)2-10-12-4(6)7;;;/h2H,1H3,(H4,6,7,12)(H4,8,9,13);2*1H;1H2/b10-2+,11-3+;;;

InChIKey: ZZRLHFZFFIHTLN-XDKKVRIUSA-N

Smiles:C(/C)(\C=N\NC(=N)N)=N/NC(=N)N.O.Cl.Cl

Mass

MS-NW-7867          
pyruvaldehyde bis(amidinohydrazone) dihydrochloride
C5H12N8 2HCl H2O    (Mass of molecular ion:    184)

   Source Temperature:  20 °C
   Sample Temperature:  20 °C
   Reservoir, 75 eV

      15.0       1.5
      16.0       2.9
      17.0       7.5
      18.0      13.3
      26.0       1.6
      27.0       5.3
      28.0      23.8
      29.0       4.0
      30.0       2.9
      31.0      13.2
      32.0      40.9
      35.0      12.3
      36.0      86.0
      37.0       4.0
      38.0      27.8
      39.0      13.0
      40.0       6.1
      41.0       4.8
      42.0      14.7
      43.0     100.0
      44.0      13.5
      45.0       1.7
      52.0       1.8
      53.0       1.9
      54.0       4.0
      55.0       2.9
      57.0      12.6
      58.0      12.0
      59.0       3.3
      60.0       9.1
      73.0       1.0
      74.0      42.2
      75.0       1.7
      82.0       7.1
      84.0       5.1
      85.0       2.5
      99.0       7.6
     110.0      30.8
     111.0       3.5
     125.0       1.7
     126.0      18.5
     127.0       1.2
     184.0       7.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₅ H₁₂ N₈	0.040 g : 0.5 ml DMSO-d₆
pyruvaldehyde bis(amidinohydrazone) dihydrochloride

    Assign.     Shift(ppm)

      A             7.852
      B             2.231

     Hz     ppm     Int.

   3223.00   8.065    212
   3166.77   7.924     52
   3138.37   7.853    459
    892.02   2.233   1000

in D2O

in DMSO-d6

KBr disc

nujol mull

甲基乙二醛双胍基腙盐酸盐(24968-67-0)核磁图(13CNMR)

甲基乙二醛双胍基腙盐酸盐(24968-67-0)核磁图(¹³CNMR)