57-64-7

吡咯他尼杂质A(57-64-7)质谱(MS)

分子式:C22H27N3O5

分子量: 413.47

InChI:InChI=1/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/s3

InChIKey: HZOTZTANVBDFOF-DPKVYHSMNA-N

Smiles:C12C=C(C=CC=1N(C)[C@@]1([H])N(CC[C@@]21C)C)OC(=O)NC.C1(C(=O)O)=CC=CC=C1O |&1:8,13,r|

Mass

MS-NW-2093          
eserine salicylate
C15H21N3O2 C7H6O3   (Mass of molecular ion:    275)

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

      15.0       4.4
      18.0       4.5
      27.0       3.6
      28.0       7.7
      29.0       1.3
      37.0       1.1
      38.0       2.5
      39.0       7.5
      41.0       1.4
      42.0       7.9
      44.0       5.4
      46.0       1.7
      50.0       1.3
      51.0       1.7
      53.0       2.0
      55.0       2.5
      56.0       5.4
      57.0      14.4
      58.0       2.6
      62.0       1.4
      63.0       5.4
      64.0       9.1
      65.0       5.9
      66.0       1.2
      73.0       3.1
      77.0       1.8
      81.0       1.5
      91.0       1.9
      92.0      28.8
      93.0       3.7
      94.0       2.0
      96.0       4.4
      97.0       1.0
     101.0       1.0
     101.5       2.7
     109.0       1.5
     117.0       1.7
     120.0      43.1
     121.0       5.1
     122.0       1.0
     130.0       1.3
     131.0       2.3
     132.0       3.6
     133.0       1.2
     138.0      26.0
     139.0       2.1
     144.0       1.5
     145.0       2.2
     146.0       6.3
     147.0       2.8
     148.0       1.1
     158.0       1.3
     159.0       3.0
     160.0      43.2
     161.0      42.8
     162.0      11.2
     163.0       1.3
     172.0       1.0
     173.0       2.1
     174.0      50.2
     175.0      11.8
     176.0       2.9
     177.0       1.0
     186.0       4.2
     187.0       2.6
     188.0       6.5
     189.0       1.8
     190.0       1.4
     201.0       1.3
     202.0       1.2
     203.0       8.2
     204.0       1.7
     217.0       7.2
     218.0     100.0
     219.0      14.8
     220.0       1.3
     275.0      25.1
     276.0       4.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₅ H₂₁ N₃ O₂	0.038 g : 0.5 ml CDCl₃
eserine salicylate

    Assign.     Shift(ppm)

      A            12.
      B             7.918
      C             7.321
      D             6.92
      E             6.91
      F             6.83
      G             6.81
      J             6.529
      K             5.21
      L             5.024
      M     *1      3.483
      N             3.085
      P             2.860
      Q             2.749
      R     *1      2.664
      S     *2      2.359
      T     *2      2.186
      U             1.514

     Hz     ppm     Int.

   3169.36   7.931    100
   3167.65   7.927    101
   3161.67   7.912    105
   3159.75   7.907    102
   2934.95   7.344     42
   2933.24   7.340     42
   2926.40   7.323     78
   2919.57   7.306     51
   2917.86   7.302     48
   2769.77   6.931     75
   2766.14   6.922    142
   2765.29   6.920    139
   2761.44   6.910     83
   2758.02   6.902    140
   2756.95   6.899    124
   2731.31   6.835    220
   2728.96   6.829    138
   2724.04   6.817    119
   2723.62   6.816    123
   2722.98   6.814    116
   2716.57   6.798     70
   2715.50   6.795     66
   2613.57   6.540    129
   2605.24   6.519    112
   2084.27   5.216     42
   2079.57   5.204     42
   2007.99   5.025    167
   1392.79   3.486     35
   1386.60   3.470     42
   1382.32   3.459     43
   1376.13   3.444     39
   1232.96   3.086   1000
   1145.56   2.867    378
   1140.65   2.855    373
   1098.76   2.750    756
   1067.57   2.672     33
   1063.08   2.661     33
   1062.01   2.658     33
    945.98   2.368     46
    939.78   2.352     45
    933.37   2.336     30
    881.66   2.207     48
    876.32   2.193     46
    868.63   2.174     37
    863.28   2.161     31
    605.15   1.515    570

in CDCl3