57-47-6

毒扁豆碱(57-47-6)质谱(MS)

分子式:C15H21N3O2

分子量: 275.35

InChI:InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1

InChIKey: PIJVFDBKTWXHHD-HIFRSBDPSA-N

Smiles:N1(C)C2=C(C=C(OC(=O)NC)C=C2)[C@]2(C)CCN(C)[C@]12[H]

Mass

MS-NW-2474          
physostigmine
C15H21N3O2          (Mass of molecular ion:    275)

   Source Temperature: 260 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       8.6
      17.0       1.1
      18.0       5.4
      26.0       1.3
      27.0      10.0
      27.5       1.5
      28.0      23.0
      29.0       3.6
      30.0       2.1
      38.0       1.2
      39.0       5.4
      40.0       1.2
      41.0       3.1
      42.0      22.1
      43.0       1.4
      44.0      10.2
      50.0       1.2
      51.0       3.5
      52.0       2.0
      53.0       1.8
      54.0       1.3
      55.0       3.4
      56.0      13.3
      57.0      36.4
      58.0       3.9
      62.0       1.0
      63.0       3.2
      64.0       1.3
      65.0       5.3
      66.0       2.1
      67.0       1.5
      68.0       1.3
      70.0       1.7
      71.0       1.2
      73.0       5.1
      77.0       5.3
      78.0       2.1
      79.0       1.9
      80.0       2.1
      81.0       2.3
      82.0       1.7
      89.0       3.0
      90.0       2.0
      91.0       4.7
      92.0       1.3
      93.0       1.3
      94.0       2.9
      96.0       7.8
      97.0       1.4
     101.0       2.0
     101.5       4.2
     102.0       1.3
     103.0       2.4
     104.0       1.4
     105.0       1.4
     106.0       1.5
     107.0       1.4
     108.0       1.2
     109.0       2.0
     115.0       2.5
     116.0       2.2
     117.0       4.9
     118.0       2.5
     119.0       1.1
     120.0       1.0
     122.0       1.4
     130.0       3.4
     131.0       5.8
     132.0       7.9
     133.0       3.1
     134.0       1.9
     142.0       1.0
     143.0       1.4
     144.0       3.6
     145.0       5.5
     146.0      13.2
     147.0       5.8
     148.0       2.2
     157.0       1.0
     158.0       2.9
     159.0       7.2
     160.0      89.3
     161.0      73.3
     162.0      18.2
     163.0       2.1
     170.0       1.0
     172.0       2.2
     173.0       4.1
     174.0      87.8
     175.0      19.5
     176.0       4.6
     177.0       1.8
     186.0       6.4
     187.0       4.1
     188.0      12.6
     189.0       3.4
     190.0       2.3
     201.0       1.8
     202.0       2.0
     203.0      11.7
     204.0       2.0
     217.0       9.0
     218.0     100.0
     219.0      14.7
     220.0       1.2
     275.0       5.6
     276.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₅ H₂₁ N₃ O₂	0.041 g : 0.5 ml CDCl₃
physostigmine

    Assign.     Shift(ppm)

      A             6.791
      B             6.755
      C             6.328
      D             5.16
      E             4.100
      F     *1      2.908
      G             2.830
      J     *2      2.70
      K     *2      2.64
      L     *1      2.535
      M             1.94
      N             1.417
     
     ASSIGNED BY C-H COSY.
     J(D,G)=5.2HZ

     Hz     ppm     Int.

   2719.73   6.806     49
   2717.41   6.800     57
   2711.43   6.785     48
   2708.98   6.779     65
   2700.68   6.758    129
   2698.36   6.752     93
   2533.20   6.339     94
   2524.78   6.318     83
   1638.55   4.100    176
   1162.35   2.909   1000
   1133.79   2.837    253
   1128.91   2.825    261
   1083.62   2.712     40
   1082.15   2.708     32
   1078.98   2.700     45
   1077.64   2.697     46
   1072.88   2.685     32
   1066.89   2.670     39
   1060.42   2.654     47
   1058.72   2.650     61
   1052.12   2.633     49
   1049.68   2.627     35
   1013.43   2.536    773
    781.62   1.956     69
    780.52   1.954     69
    777.10   1.945     64
    774.41   1.938     84
    772.34   1.933     72
    770.75   1.929     54
    765.99   1.917     45
    566.41   1.418    483

in CDCl3