523-42-2

花青苷(523-42-2)質(zhì)譜(MS)

產(chǎn)品名稱:花青苷

分子式:C29H35IN2

分子量: 538.51

InChI:InChI=1S/C29H35N2.HI/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29;/h5-12,15-16,19-23H,13-14,17-18H2,1-4H3;1H/q+1;/p-1

InChIKey: QGKMIGUHVLGJBR-UHFFFAOYSA-M

Smiles:C12C=CC=CC=1N(CCC(C)C)C=C/C/2=C\C1C=C[N+](CCC(C)C)=C2C=CC=CC=12.[I-]

Mass

MS-NW-9076          
quinoline blue
C29H35IN2           (Mass of molecular ion:    538)

   Source Temperature: 240 °C
   Sample Temperature: 220 °C
   Direct, 75 eV

      27.0       5.6
      28.0       1.5
      29.0       6.0
      39.0       3.4
      41.0       9.7
      42.0       2.4
      43.0      38.8
      44.0       1.3
      53.0       1.0
      55.0      10.1
      70.0       2.0
      71.0      26.2
      72.0       1.5
     101.0       1.1
     113.0       1.0
     115.0       1.0
     120.5       2.9
     127.0       2.8
     127.5       1.4
     128.0       4.4
     130.0       1.0
     134.5       1.5
     141.0       1.3
     154.0       1.0
     155.0       1.0
     166.0       1.1
     198.0       3.6
     213.0       1.5
     214.0       1.0
     240.0       3.7
     241.0       3.9
     242.0       2.0
     253.0       1.2
     254.0       5.0
     255.0       5.2
     256.0       2.6
     266.0       1.8
     267.0       5.6
     268.0      16.2
     269.0      41.5
     270.0      19.3
     271.0       3.3
     281.0       1.5
     282.0       1.3
     283.0      18.1
     284.0       4.6
     338.0       1.5
     339.0      28.8
     340.0     100.0
     341.0      26.5
     342.0       3.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₉ H₃₅ I N₂	0.043 g : 0.5 ml CDCl₃
quinoline blue

    Assign.     Shift(ppm)

      A             8.360
      B             8.181
      C             7.79
      D             7.78
      E             7.626
      F             7.577
      G             6.989
      J             4.378
      K          1.83 to 1.750
      L             1.022
     
     ASSIGNED BY H-H AND C-H COSY.

     Hz     ppm     Int.

   3345.34   8.371    135
   3336.79   8.350    138
   3273.56   8.192    178
   3266.24   8.173    195
   3122.31   7.813     66
   3121.09   7.810     80
   3118.41   7.803     32
   3114.26   7.793    316
   3106.93   7.775    276
   3051.64   7.636    189
   3047.73   7.626     30
   3042.85   7.614    147
   3035.28   7.595    110
   3027.95   7.577    152
   3020.75   7.559     79
   3019.90   7.557     89
   2793.46   6.990    138
   1757.32   4.398    125
   1749.76   4.379    154
   1742.31   4.360    118
    717.53   1.796    177
    712.89   1.784    211
    712.52   1.783    211
    711.79   1.782    212
    705.81   1.767    152
    432.37   1.082     33
    425.29   1.065     46
    424.80   1.063     46
    424.19   1.062     45
    418.95   1.049     86
    411.50   1.030   1000
    405.27   1.015    944
    399.29   1.000     47

in CDCl3