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57-47-6

毒扁豆碱(57-47-6)质谱(MS)

产品名称:毒扁豆碱

CAS:57-47-6

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]

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    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

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

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KBr disc

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nujol mull

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