甲基 O-甲基羅漢松酸酯(1231-74-9)質(zhì)譜(MS)

分子式:C19H26O3

分子量: 302.41

InChI:InChI=1S/C19H26O3/c1-18-10-5-11-19(2,17(20)22-4)16(18)9-7-13-6-8-14(21-3)12-15(13)18/h6,8,12,16H,5,7,9-11H2,1-4H3/t16-,18-,19+/m1/s1

InChIKey: BSKWXDWRTACMCC-QRQLOZEOSA-N

Smiles:[C@]1(C)(C(OC)=O)[C@@]2([H])[C@@](C)(C3=C(CC2)C=CC(OC)=C3)CCC1

Mass

MS-NW-6713          
methyl O-methylpodocarpate
C19H26O3            (Mass of molecular ion:    302)

   Source Temperature: 200 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       5.8
      18.0       2.7
      27.0       2.5
      28.0       2.2
      29.0       3.2
      31.0       1.1
      39.0       4.1
      41.0      10.1
      43.0       1.7
      45.0       1.4
      51.0       2.1
      53.0       2.8
      55.0       5.9
      59.0       3.0
      63.0       1.5
      65.0       2.2
      67.0       2.8
      69.0       3.9
      73.0       1.5
      77.0       4.2
      78.0       1.5
      79.0       2.1
      81.0       3.1
      83.0       1.0
      89.0       1.2
      91.0       6.4
      93.0       1.6
      95.0       1.3
     101.0       3.4
     102.0       1.3
     103.0       2.4
     104.0       1.1
     105.0       1.9
     107.0       1.3
     115.0       8.2
     116.0       2.8
     117.0       2.3
     119.0       1.6
     121.0      11.1
     122.0       1.3
     127.0       2.8
     128.0       7.1
     129.0       5.3
     130.0       2.0
     131.0       2.2
     134.0      10.6
     135.0       5.9
     141.0       4.3
     142.0       2.1
     143.0       2.2
     144.0       3.1
     145.0       4.9
     146.0       2.8
     147.0      14.2
     148.0       2.4
     151.0       1.1
     152.0       1.8
     153.0       2.3
     154.0       1.1
     155.0       1.9
     157.0       1.8
     158.0       5.7
     159.0       9.0
     160.0       3.0
     161.0      13.9
     162.0       2.0
     165.0       1.8
     167.0       1.1
     169.0       1.2
     171.0      19.3
     172.0       5.9
     173.0      14.0
     174.0       4.8
     175.0       1.7
     184.0       1.1
     185.0       6.0
     186.0       2.0
     187.0       5.7
     188.0       1.4
     197.0       1.4
     198.0       1.5
     199.0       3.3
     200.0       1.7
     201.0       1.5
     211.0       1.3
     212.0       1.0
     213.0       1.8
     225.0       1.5
     227.0     100.0
     228.0      19.1
     229.0       2.7
     240.0       1.0
     241.0       1.4
     242.0       3.3
     243.0       4.2
     244.0       1.5
     255.0       3.3
     287.0       4.2
     288.0       1.0
     302.0      58.2
     303.0      12.2
     304.0       1.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₉ H₂₆ O₃	0.041 g : 0.5 ml CDCl₃
methyl o-methylpodocarpate

    Assign.     Shift(ppm)

      A             6.960
      B             6.807
      C             6.668
      D             3.762
      E             3.655
      F     *1      2.842
      G     *1      2.724
      J     *2      2.26
      K     *3      2.21
      L     *4      2.16
      M     *5      2.00
      N     *4      1.97
      P     *5      1.624
      Q             1.525
      R     *3      1.398
      S             1.269
      T     *2      1.079
      U             1.031
     
     ASSIGNED BY H-H AND C-H COSY

     Hz     ppm     Int.

   2786.25   6.972     88
   2777.95   6.951    101
   2721.80   6.811    120
   2719.24   6.805    126
   2670.29   6.682     89
   2667.60   6.675     79
   2661.87   6.661     77
   2659.30   6.655     69
   1503.54   3.763    954
   1460.94   3.656   1000
   1132.81   2.835     38
   1131.23   2.831     39
   1127.32   2.821     41
   1125.85   2.818     36
    915.16   2.290     36
    901.12   2.255     49
    897.83   2.247     47
    883.54   2.211     38
    862.55   2.159     35
    856.57   2.144     33
    803.83   2.012     37
    800.17   2.003     35
    793.95   1.987     32
    789.92   1.977     46
    787.60   1.971     46
    786.38   1.968     42
    782.10   1.957     38
    775.15   1.940     35
    774.05   1.937     35
    655.64   1.641     37
    641.48   1.606     31
    616.09   1.542     67
    614.50   1.538     67
    603.88   1.512     62
    602.17   1.507     56
    560.06   1.402     39
    556.03   1.392     36
    507.57   1.271    686
    442.75   1.108     35
    433.35   1.085     55
    429.20   1.074     54
    419.92   1.051     32
    412.23   1.032    560

in CDCl3