130-95-0

奎宁(130-95-0)Raman光谱

产品名称:奎宁

分子式:C20H24N2O2

分子量: 324.42

InChI:InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/s3

InChIKey: LOUPRKONTZGTKE-JGIMTNAKNA-N

Smiles:C12C=C(C=CC1=NC=CC=2[C@@H](O)[C@]1([H])C[C@]2([H])CCN1C[C@@H]2C=C)OC |&1:10,12,15,21,r|

Mass

MS-NW-5938          
quinine
C20H24N2O2          (Mass of molecular ion:    324)

   Source Temperature: 200 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      27.0       1.4
      28.0       1.1
      29.0       1.5
      39.0       1.8
      41.0       5.1
      42.0       5.2
      44.0       1.4
      53.0       2.9
      54.0       1.4
      55.0       4.7
      56.0       2.0
      67.0       2.0
      68.0       1.2
      77.0       1.6
      79.0       3.3
      80.0       1.5
      81.0       8.0
      82.0       3.5
      89.0       1.1
      90.0       1.0
      91.0       1.0
      94.0       1.4
      95.0       2.7
     108.0       1.5
     116.0       1.5
     117.0       3.1
     130.0       1.2
     136.0     100.0
     137.0      10.6
     138.0       2.3
     145.0       1.5
     158.0       2.1
     159.0       1.6
     160.0       2.3
     172.0       2.5
     173.0       2.8
     174.0       1.9
     184.0       1.0
     186.0       1.4
     188.0       1.8
     189.0       5.1
     199.0       1.0
     324.0       1.5
     326.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₀ H₂₄ N₂ O₂	0.029 g : 0.5 ml CDCl₃
quinine

    Assign.     Shift(ppm)

      A             8.423
      B             7.868
      C             7.442
      D             7.252
      E             7.225
      F             5.708
      G             5.485
      J             5.38
      K             4.94
      L             4.89
      M             3.877
      N             3.450
      O             3.08
      P             3.039
      Q             2.61
      R             2.59
      S             2.234
      T          1.78 to 1.69
      U          1.50 to 1.43
     
     assigned by H-H COSY.
     J(F,L)=10.3Hz
     J(F,K)=17.1Hz
     J(F,S)=7.7Hz
     J(P,Q)=-13.8Hz
     J(P,S)=10.1Hz

     Hz     ppm     Int.

   3368.65   8.430    174
   3364.14   8.418    182
   3149.41   7.881    168
   3140.38   7.858    182
   2976.68   7.449    149
   2972.17   7.437    146
   2904.66   7.269     97
   2901.98   7.262    124
   2895.51   7.246     71
   2892.94   7.239    141
   2888.67   7.229    185
   2886.11   7.222    124
   2299.68   5.755     35
   2291.99   5.735     39
   2289.43   5.729     43
   2282.10   5.711     64
   2274.90   5.693     46
   2272.34   5.686     47
   2264.65   5.667     43
   2193.48   5.489     86
   2190.80   5.482     89
   2149.66   5.379     71
   1981.81   4.959    103
   1964.60   4.916     99
   1963.26   4.913     86
   1961.91   4.910     97
   1960.82   4.907    109
   1950.44   4.881     95
   1549.56   3.878   1000
   1383.06   3.461     35
   1382.69   3.460     35
   1380.49   3.455     38
   1378.30   3.449     37
   1378.05   3.449     37
   1225.59   3.067     85
   1215.45   3.042     68
   1211.79   3.033     69
   1201.66   3.007     60
   1055.30   2.641     53
   1051.03   2.630     66
   1048.58   2.624     56
   1041.50   2.607     74
   1039.43   2.601     72
   1039.06   2.600     72
   1037.72   2.597     71
    893.07   2.235     42
    892.82   2.235     42
    892.46   2.234     42
    892.09   2.233     42
    713.75   1.786     71
    711.55   1.781     79
    708.50   1.773     66
    705.81   1.767     58
    697.02   1.745     59
    691.89   1.732     71
    684.69   1.714     80
    674.80   1.689     31
    674.44   1.688     31
    600.95   1.504     38
    600.46   1.503     38
    598.02   1.497     43
    588.38   1.473     76
    583.01   1.459     50
    581.18   1.455     53
    580.81   1.454     53
    578.86   1.449     47
    578.37   1.448     47

in CDCl3