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315-22-0

野百合碱(315-22-0)核磁图(1HNMR)

产品名称:野百合碱

CAS:315-22-0

分子式:C16H23NO6

分子量: 325.36

InChI:InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1

InChIKey: QVCMHGGNRFRMAD-XFGHUUIASA-N

Smiles:N12CC=C3COC(=O)[C@@](O)(C)[C@@](O)(C)[C@@H](C)C(=O)O[C@@]([H])([C@]13[H])CC2

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    Mass

    MS-NW-9106          
    monocrotaline
    C16H23NO6           (Mass of molecular ion:    325)
    

       Source Temperature: 230 °C
       Sample Temperature: 170 °C
       Direct, 75 eV
    

          15.0       1.7
          17.0       2.4
          18.0      13.6
          27.0       4.2
          28.0       5.6
          29.0       4.0
          39.0       2.7
          41.0       6.2
          42.0       3.0
          43.0      31.3
          44.0       4.5
          45.0       3.4
          51.0       1.0
          52.0       1.3
          53.0       6.5
          54.0       2.6
          55.0       4.3
          56.0       2.3
          57.0       5.9
          65.0       2.2
          66.0       2.2
          67.0       6.1
          68.0       2.8
          69.0       1.3
          70.0       1.3
          71.0       1.1
          72.0       2.0
          77.0       2.7
          78.0       1.5
          79.0       3.1
          80.0      14.9
          81.0       3.8
          82.0       3.6
          83.0       2.4
          87.0       2.0
          89.0       1.0
          90.0       1.6
          91.0       2.9
          92.0       3.1
          93.0      48.8
          94.0      30.5
          95.0      19.7
          96.0       2.0
          98.0       2.2
          99.0       5.0
         104.0       3.0
         105.0       1.2
         106.0       8.4
         107.0       2.2
         108.0       9.8
         109.0       5.7
         110.0       1.0
         111.0       1.4
         115.0       1.8
         117.0       4.0
         118.0       9.1
         119.0      73.0
         120.0     100.0
         121.0      23.5
         122.0       5.1
         123.0       3.0
         124.0       1.2
         136.0      48.6
         137.0      18.3
         138.0      11.9
         139.0       2.3
         140.0       3.8
         148.0       1.1
         157.0       7.9
         164.0       2.3
         165.0       2.0
         166.0       1.6
         183.0       2.2
         192.0       1.4
         193.0       2.4
         194.0       2.8
         195.0       1.0
         236.0      50.1
         237.0      16.0
         238.0       4.8
         254.0       2.5
         325.0       1.6
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C16 H23 N O6 saturated in DMSO-d6
    monocrotaline
    ChemicalStructure
        Assign.     Shift(ppm)
    A 6.056 B 4.983 C *1 4.579 D *1 4.438 E 4.267 F *2 3.71 G *2 3.42 J *3 3.00 K 2.99 L *3 3.55 M *4 1.94 N *4 1.82 P *5 1.311 Q *5 1.187 R 1.076 H2O SIGNAL SUPPRESSED AT 3.5 PPM. THE SIGNAL L OVERLAPPED BY THE SOLVENT SIGNAL.

         Hz     ppm     Int.
    

       2421.26   6.059    156
       2419.68   6.055    157
       1997.44   4.998     48
       1994.75   4.992     61
       1991.94   4.985     86
       1988.89   4.977     90
       1986.45   4.971     60
       1983.52   4.964     49
       1836.30   4.595     94
       1824.83   4.567    136
       1778.69   4.451    167
       1767.21   4.422    118
       1705.20   4.267     64
       1502.93   3.761     31
       1502.20   3.759     31
       1501.95   3.759     31
       1501.34   3.757     33
       1500.49   3.755     33
       1500.00   3.754     32
       1499.51   3.753     31
       1499.27   3.752     31
       1486.57   3.720     35
       1486.33   3.720     35
       1485.96   3.719     36
       1485.11   3.717     36
       1484.62   3.715     36
       1484.01   3.714     34
       1483.52   3.713     34
       1483.15   3.712     34
       1482.79   3.711     32
       1482.54   3.710     32
       1481.81   3.708     30
       1475.71   3.693     31
       1474.00   3.689     47
       1473.63   3.688     49
       1473.27   3.687     47
       1472.78   3.686     48
       1472.41   3.685     49
       1471.68   3.683     49
       1470.58   3.680     63
       1369.14   3.426     53
       1358.28   3.399     41
       1204.59   3.015     78
       1202.15   3.009     58
       1201.78   3.008     58
       1201.42   3.007     59
       1197.27   2.996    210
       1192.99   2.986     63
       1192.14   2.983     64
       1189.94   2.978    200
       1182.74   2.960     48
       1019.04   2.550     57
       1004.03   2.513     39
        775.39   1.941     44
        734.86   1.839     57
        524.17   1.312   1000
        480.71   1.203     30
        474.61   1.188    929
        468.87   1.174     33
        433.84   1.086    594
        429.81   1.076     72
        426.51   1.068    584
    

KBr disc

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