56-54-2

奎尼丁(56-54-2)质谱(MS)

分子式:C20H24N2O2

分子量: 324.42

InChI:InChI=1S/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-/m0/s1

InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N

Smiles:[C@@H](O)([C@@H]1[N@]2CC[C@H]([C@H](C2)C=C)C1)C1=CC=NC2=CC=C(OC)C=C12

Mass

MS-NW-5968          
quinidine
C20H24N2O2          (Mass of molecular ion:    324)

   Source Temperature: 210 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      18.0       1.7
      27.0       2.3
      28.0       2.3
      29.0       2.5
      30.0       1.6
      39.0       3.2
      41.0       9.8
      42.0      10.8
      43.0       1.7
      44.0       2.7
      51.0       1.1
      53.0       5.6
      54.0       2.6
      55.0      10.7
      56.0       4.8
      57.0       1.2
      63.0       1.2
      65.0       1.7
      66.0       1.1
      67.0       3.7
      68.0       2.5
      69.0       2.2
      70.0       2.1
      77.0       3.1
      79.0       6.4
      80.0       4.1
      81.0      17.8
      82.0      10.3
      83.0       1.8
      89.0       1.9
      90.0       1.6
      91.0       1.7
      93.0       1.5
      94.0       3.0
      95.0       6.2
      96.0       1.8
     101.0       1.1
     102.0       1.0
     105.0       1.2
     106.0       1.0
     107.0       1.2
     108.0       4.8
     109.0       2.2
     110.0       2.3
     111.0       1.7
     115.0       1.4
     116.0       2.7
     117.0       4.8
     118.0       1.0
     122.0       2.5
     123.0       1.5
     124.0       2.6
     126.0       1.6
     128.0       1.3
     129.0       1.2
     130.0       1.3
     134.0       1.3
     136.0     100.0
     137.0      15.0
     138.0       7.4
     139.0       2.0
     145.0       2.6
     152.0       1.5
     154.0       1.3
     158.0       3.8
     159.0       3.6
     160.0       5.7
     166.0       1.3
     170.0       1.1
     172.0       5.8
     173.0      12.7
     174.0       4.5
     182.0       1.0
     183.0       1.1
     184.0       1.8
     185.0       1.0
     186.0       3.9
     187.0       1.7
     188.0       4.4
     189.0      18.2
     190.0       2.5
     198.0       1.7
     199.0       1.7
     200.0       1.8
     201.0       2.9
     202.0       1.5
     212.0       1.0
     213.0       1.1
     214.0       2.2
     215.0       1.5
     267.0       1.2
     269.0       1.2
     283.0       5.6
     284.0       1.1
     295.0       1.4
     297.0       1.1
     307.0       1.9
     308.0       1.4
     309.0       4.2
     310.0       1.1
     322.0       1.1
     323.0       2.4
     324.0      39.0
     325.0       9.5
     326.0       4.4
     327.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₀ H₂₄ N₂ O₂	0.040 g : 0.5 ml CDCl₃
quinidine

    Assign.     Shift(ppm)

      A             8.474
      B             7.864
      C             7.495
      D             7.213
      E             7.113
      F             6.065
      G             5.593
      J             5.45
      K             5.04
      L             5.03
      M             3.788
      N             3.404
      O             2.969
      P             2.87
      Q             2.84
      R             2.711
      S             2.206
      T             2.070
      U             1.73
      V          1.53 to 1.43
      W             1.039
     
     ASSIGNED BY H-H COSY.
     J(N,P)=-13.6HZ
     J(N,S)=8.0HZ
     J(R,Q)=-12.6HZ

     Hz     ppm     Int.

   3389.28   8.481    189
   3384.64   8.470    199
   3147.95   7.877    201
   3138.67   7.854    217
   2997.68   7.501    142
   2993.16   7.490    143
   2888.79   7.229    100
   2885.99   7.222    114
   2879.52   7.206     94
   2876.83   7.199    112
   2843.99   7.117    143
   2841.31   7.110    137
   2442.26   6.111     34
   2434.69   6.093     38
   2431.64   6.085     33
   2425.54   6.070     46
   2424.19   6.066     45
   2417.85   6.050     39
   2414.92   6.043     44
   2407.23   6.024     40
   2237.18   5.598     89
   2233.76   5.590     91
   2026.37   5.071     53
   2024.66   5.067     91
   2023.44   5.064     82
   2018.07   5.050     86
   2017.21   5.048     96
   2015.38   5.043     62
   2007.57   5.024    197
   2006.59   5.021    210
   1514.04   3.789   1000
   1371.22   3.432     31
   1365.11   3.416     32
   1363.40   3.412     35
   1359.50   3.402     37
   1357.67   3.398     36
   1351.56   3.382     38
   1349.73   3.378     38
   1188.35   2.974     47
   1185.18   2.966     46
   1157.35   2.896     41
   1146.85   2.870     67
   1144.04   2.863     60
   1133.67   2.837     82
   1123.54   2.812     36
   1089.23   2.726     43
   1080.57   2.704     32
   1076.66   2.695     33
    885.74   2.217     42
    877.08   2.195     41
    838.50   2.099     31
    829.10   2.075     35
    827.27   2.070     39
    825.44   2.066     38
    816.16   2.043     32
    689.82   1.727     65
    601.81   1.506     36
    595.09   1.490     30
    590.45   1.478     50
    590.09   1.477     50
    589.84   1.476     50
    589.23   1.475     50
    580.81   1.454     54
    572.88   1.434     33
    572.51   1.433     33
    570.68   1.428     37
    415.77   1.041     40

in CDCl3