544-62-7

鯊肝醇(544-62-7)Raman光譜

產品名稱:鯊肝醇

CAS:544-62-7

分子式:C21H44O3

分子量: 344.57

InChI:InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3

InChIKey: OGBUMNBNEWYMNJ-UHFFFAOYSA-N

Smiles:C(O)C(O)COCCCCCCCCCCCCCCCCCC

Mass

MS-NW-6293          
3-octadecyloxy-1,2-propanediol
C21H44O3            (Mass of molecular ion:    344)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0       3.7
      19.0       4.6
      26.0       1.1
      27.0      16.0
      28.0       5.2
      29.0      42.6
      30.0       1.3
      31.0      12.4
      39.0       9.9
      40.0       2.6
      41.0      78.4
      42.0      18.1
      43.0     100.0
      44.0      19.6
      45.0      18.2
      53.0       4.6
      54.0       6.1
      55.0      66.8
      56.0      18.3
      57.0      86.9
      58.0       5.9
      59.0       1.2
      60.0       2.9
      61.0      20.5
      66.0       1.2
      67.0       9.8
      68.0       8.7
      69.0      37.6
      70.0      12.1
      71.0      49.4
      72.0       3.0
      73.0       1.4
      74.0      11.5
      75.0      11.9
      77.0       2.9
      79.0       1.4
      80.0       1.0
      81.0       6.2
      82.0      13.7
      83.0      30.6
      84.0       6.4
      85.0      33.7
      86.0       2.5
      87.0       1.9
      93.0      24.2
      94.0       1.1
      95.0       4.0
      96.0       7.6
      97.0      23.6
      98.0       5.0
      99.0      13.3
     100.0       1.2
     109.0       2.1
     110.0       3.2
     111.0      11.9
     112.0       3.4
     113.0       9.7
     114.0       1.0
     123.0       1.5
     124.0       2.2
     125.0       6.8
     126.0       2.2
     127.0       6.9
     138.0       1.5
     139.0       3.4
     140.0       1.5
     141.0       5.2
     152.0       1.0
     153.0       2.3
     154.0       1.3
     155.0       4.6
     167.0       1.5
     168.0       1.3
     169.0       3.7
     181.0       1.2
     182.0       1.1
     183.0       2.7
     197.0       1.7
     224.0       1.3
     250.0       3.0
     252.0       6.6
     253.0      10.5
     254.0       2.0
     264.0       1.1
     269.0       1.0
     281.0       2.0
     282.0       1.0
     283.0       8.7
     284.0       2.0
     313.0       2.1

400 MHz in CDCl3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₁ H₄₄ O₃	0.040 g : 0.5 ml CDCl₃
3-octadecyloxy-1,2-propanediol

    Assign.     Shift(ppm)

      A             3.863
      B     *1      3.707
      C     *1      3.635
      D     *2      3.51
      E     *2      3.49
      F             3.46
      G             2.8
      J             1.574
      K             1.29
      L             1.26
      M             0.862

     Hz     ppm     Int.

   1479.37   3.702     20
   1459.23   3.652     26
   1453.74   3.638     24
   1404.54   3.515     48
   1400.27   3.504     85
   1394.04   3.489     49
   1390.99   3.481     28
   1388.79   3.476     25
   1384.40   3.465     61
   1382.08   3.459     49
   1377.69   3.448     25
   1375.37   3.442     25
    629.27   1.575     25
    622.19   1.557     21
    514.77   1.289     70
    502.20   1.257   1000
    358.40   0.897     43
    351.81   0.881    142
    344.73   0.863     53

¹H NMR	399.65 MHz
C₂₁ H₄₄ O₃	0.038 g : 0.5 ml DMSO-d₆
3-octadecyloxy-1,2-propanediol

    Assign.     Shift(ppm)

      A             4.37
      B             4.26
      C             3.555
      D     *1   3.36 to 3.34
      E     *1      3.303
      F     *1      3.262
      G             1.48
      J             1.24
      K             0.856

     Hz     ppm     Int.

   1747.92   4.374     43
   1742.92   4.362     45
   1703.00   4.262     36
   1697.27   4.247     21
   1349.49   3.377     38
   1344.85   3.366     28
   1342.90   3.361     84
   1340.94   3.356     32
   1339.84   3.353     26
   1336.30   3.344     52
   1334.96   3.341     59
   1329.83   3.328     49
   1323.49   3.312     29
   1309.20   3.276     33
   1303.22   3.261     29
    496.70   1.243   1000
    349.00   0.874     27
    342.29   0.857    101
    335.21   0.839     35

in DMSO-d6

in CDCl3