362-75-4

2',3'-异丙叉腺苷(362-75-4)红外图谱(IR2)

分子式:C13H17N5O4

分子量: 307.31

InChI:InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1

InChIKey: LCCLUOXEZAHUNS-WOUKDFQISA-N

Smiles:OC[C@H]1O[C@@H](N2C3C(=C(N=CN=3)N)N=C2)[C@@H]2OC(O[C@H]12)(C)C

Mass

MS2014-05036CW      
2',3'-O-isopropylideneadenosine
C13H17N5O4          (Mass of molecular ion:    307)

   Source Temperature: 250 °C
   Sample Temperature:  50 °C
   Direct, 70 eV

      18.0       1.1
      27.0       1.3
      28.0       3.6
      29.0       1.6
      31.0       4.0
      39.0       1.7
      40.0       1.2
      41.0       4.9
      43.0      12.0
      45.0       1.0
      53.0       1.3
      54.0       2.7
      55.0       3.0
      57.0       3.7
      59.0      15.3
      66.0       2.9
      67.0       2.5
      68.0       3.1
      69.0       6.3
      71.0       5.8
      73.0       3.6
      80.0       1.2
      81.0       2.6
      84.0       1.1
      85.0       7.2
      86.0       1.3
      92.0       1.7
      94.0       1.1
      97.0       1.1
     101.0       1.6
     106.0       1.5
     107.0       1.0
     108.0      13.8
     109.0       1.7
     115.0       1.7
     119.0       3.3
     129.0       1.6
     133.0       1.8
     134.0       4.1
     135.0     100.0
     136.0      31.9
     137.0       2.2
     148.0       2.9
     160.0       1.2
     161.0       2.0
     162.0       2.2
     164.0      47.8
     165.0       4.1
     173.0       2.4
     174.0       1.2
     178.0       1.6
     190.0       2.8
     202.0       5.0
     204.0      10.4
     205.0       1.3
     218.0      52.0
     219.0       9.4
     220.0       1.3
     249.0       5.4
     250.0       1.1
     262.0       2.7
     276.0       1.7
     277.0       7.0
     278.0       1.1
     292.0       6.9
     293.0       1.1
     307.0       1.4
     308.0       1.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₃ H₁₇ N₅ O₄	0.040 g : 0.5 ml DMSO-d₆
2',3'-O-isopropylideneadenosine

    Assign.     Shift(ppm)

      A             8.375
      B             8.190
      C             7.41
      D             6.151
      E             5.366
      F             5.29
      G             4.991
      J             4.245
      K     *1      3.59
      L     *1      3.55
      M     *2      1.560
      N     *2      1.337
     
     ASSIGNED BY H-H AND C-H COSY, AND ADDITION OF D2O.
     J(D,E)=3.1HZ
     J(E,G)=6.0HZ
     J(G,J)=2.3HZ
     J(F,K)=J(F,L)=5.6HZ
     J(J,K)=J(J,L)=4.6HZ
     J(K,L)=-11.5HZ

     Hz     ppm     Int.

   3347.17   8.376    494
   3273.16   8.191    518
   2959.90   7.407    299
   2460.02   6.156    244
   2456.97   6.148    249
   2149.35   5.379    121
   2146.30   5.371    128
   2143.40   5.364    138
   2140.20   5.356    130
   2121.28   5.308     91
   2115.63   5.294    173
   2110.14   5.280     94
   1998.90   5.002    134
   1996.61   4.996    139
   1992.80   4.987    130
   1990.36   4.981    126
   1702.58   4.261     63
   1698.00   4.249    140
   1695.56   4.243    141
   1690.98   4.232     68
   1443.94   3.614     50
   1437.23   3.597     89
   1432.34   3.584    143
   1427.61   3.573    141
   1422.58   3.560    124
   1416.93   3.546     95
   1410.68   3.530     45
    623.47   1.561   1000
    534.67   1.338    967

in DMSO-d6