去氧紫草素(43043-74-9)質(zhì)譜(MS)

產(chǎn)品名稱:去氧紫草素

CAS:43043-74-9

分子式:C16H16O4

分子量: 272.3

InChI:InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3

InChIKey: VOMDIEGPEURZJO-UHFFFAOYSA-N

Smiles:C1(=O)C2=C(C(O)=CC=C2O)C(=O)C=C1CC/C=C(\C)/C

Mass

MS-IW-3625          
5,8-dihydroxy-2-(4-methyl-3-pentenyl)-1,4-naphthoquinone
C16H16O4            (Mass of molecular ion:    272)

   Source Temperature: 140 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      18.0       2.0
      27.0       2.5
      28.0       1.0
      29.0       1.6
      39.0       5.7
      41.0      44.8
      42.0       1.8
      43.0       1.6
      51.0       3.1
      52.0       2.2
      53.0       4.8
      55.0       1.9
      63.0       1.8
      65.0       4.0
      67.0       2.1
      69.0     100.0
      70.0       6.7
      77.0       2.6
      79.0       1.9
      81.0       1.3
      89.0       1.4
      91.0       5.2
     102.0       1.1
     103.0       1.0
     107.0       1.3
     108.0       3.7
     115.0       1.5
     119.0       2.1
     121.0       1.6
     136.0       1.0
     137.0       2.9
     147.0       3.0
     148.0       1.1
     175.0       4.6
     176.0       1.8
     187.0       1.6
     188.0       1.9
     189.0       2.4
     203.0       4.0
     204.0      66.4
     205.0       8.9
     206.0       2.0
     216.0      21.2
     217.0       4.0
     229.0      17.3
     230.0       3.0
     239.0       5.3
     240.0       1.0
     243.0       1.6
     254.0       5.9
     255.0       1.7
     257.0       2.3
     272.0      58.3
     273.0      10.6
     274.0       2.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₆ H₁₆ O₄	0.042 g : 0.5 ml CDCl₃
5,8-dihydroxy-2-(4-methyl-3-pentenyl)-1,4-naphthoquinone

    Assign.     Shift(ppm)

      A     *1     12.6
      B     *1     12.4
      C             7.18
      D             6.822
      E             5.140
      F             2.620
      G             2.298
      J             1.698
      K             1.603

     Hz     ppm     Int.

   5035.25  12.600    860
   4972.23  12.442    861
   2869.30   7.180    940
   2868.75   7.179   1000
   2727.72   6.826    234
   2726.43   6.823    472
   2725.33   6.820    242
   2063.19   5.163     44
   2061.72   5.159     59
   2060.26   5.156     48
   2058.97   5.152     33
   2057.51   5.149     47
   2056.04   5.145     95
   2054.58   5.141    124
   2053.11   5.138     97
   2051.83   5.135     52
   2050.37   5.131     36
   2048.90   5.127     52
   2047.44   5.124     63
   2046.15   5.120     50
   1055.95   2.643    142
   1054.86   2.640    149
   1048.63   2.624    255
   1047.53   2.622    296
   1040.75   2.605    188
   1039.65   2.602    192
    929.57   2.326     71
    922.06   2.308    174
    914.55   2.289    166
    907.22   2.271     61
    679.55   1.701    752
    678.45   1.698    750
    641.27   1.605    829
    640.90   1.604    833

in CDCl3