463-40-1

α-亞麻酸(463-40-1)核磁圖(¹³CNMR)

產(chǎn)品名稱(chēng):α-亞麻酸

分子式:C18H30O2

分子量: 278.43

InChI:InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-N

Smiles:C(O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

Mass

MS-NW-5578          
cis,cis,cis-9,12,15-octadecatrienoic acid
C18H30O2            (Mass of molecular ion:    278)

   Source Temperature: 190 °C
   Sample Temperature:  90 °C
   Direct, 75 eV

      26.0       1.0
      27.0      27.3
      28.0       5.2
      29.0      34.6
      30.0       1.0
      31.0       2.9
      39.0      29.8
      40.0       5.1
      41.0     100.0
      42.0       7.3
      43.0      19.7
      45.0       8.7
      51.0       4.5
      52.0       3.4
      53.0      19.6
      54.0      18.6
      55.0      61.7
      56.0       4.4
      57.0       5.7
      59.0       2.9
      60.0      11.6
      63.0       1.4
      65.0      11.2
      66.0      11.2
      67.0      73.1
      68.0      18.6
      69.0      21.6
      70.0       1.8
      71.0       2.5
      73.0       7.5
      77.0      24.1
      78.0      11.6
      79.0      78.1
      80.0      36.6
      81.0      38.4
      82.0      17.6
      83.0       7.6
      84.0       1.2
      85.0       1.6
      87.0       2.2
      91.0      23.0
      92.0       5.6
      93.0      33.9
      94.0      16.2
      95.0      35.9
      96.0      11.0
      97.0       3.7
     101.0       1.4
     103.0       1.2
     105.0       6.6
     106.0       2.6
     107.0      12.6
     108.0      26.4
     109.0       9.6
     110.0       4.6
     111.0       1.5
     115.0       1.5
     117.0       2.0
     119.0       2.8
     120.0       1.4
     121.0       9.3
     122.0       6.1
     123.0       3.1
     124.0       2.1
     131.0       1.4
     133.0       1.5
     135.0       6.4
     136.0       4.4
     137.0       1.7
     138.0       1.0
     147.0       1.0
     149.0       3.7
     150.0       2.0
     163.0       1.1
     209.0       1.8
     222.0       4.4
     278.0       5.9
     279.0       1.2
     280.0       3.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₈ H₃₀ O₂	0.04 ml : 0.5 ml CDCl₃
cis,cis,cis-9,12,15-octadecatrienoic acid

    Assign.     Shift(ppm)

      A            10.9
      B          5.54 to 5.17
      C             2.801
      D             2.33
      E          2.13 to 1.95
      F             1.64
      G          1.48 to 1.26
      J             0.973

     Hz     ppm     Int.

    485.86   5.425    229
    484.84   5.414    208
    480.40   5.365    594
    476.81   5.324    304
    475.70   5.312    251
    474.84   5.302    244
    251.31   2.807    312
    210.29   2.349    211
    203.20   2.269    168
    185.42   2.071    228
    146.20   1.633     93
    118.86   1.328   1000
     94.59   1.057    284
     90.92   1.016     31
     87.33   0.976    542
     83.65   0.935     49
     82.71   0.924     45
     79.64   0.890    266
     76.14   0.851     28
     75.37   0.842     26

in CDCl3