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57-64-7

吡咯他尼杂质A(57-64-7)质谱(MS)

产品名称:吡咯他尼杂质A

CAS:57-64-7

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|

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    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

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

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KBr disc

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nujol mull

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