315-22-0

野百合碱(315-22-0)质谱(MS)

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

¹HNMR

IR1

Raman

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

¹H NMR	399.65 MHz
C₁₆ H₂₃ N O₆	saturated in DMSO-d₆
monocrotaline

    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