555-43-1

三硬脂酸甘油酯(555-43-1)质谱(MS)

分子式:C57H110O6

分子量: 891.48

InChI:InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3

InChIKey: DCXXMTOCNZCJGO-UHFFFAOYSA-N

Smiles:C(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

Mass

MS-NW-0609          
1,2,3-propanetriyl tristearate
C57H110O6           (Mass of molecular ion:    890)

   Source Temperature: 250 °C
   Sample Temperature: 270 °C
   Direct, 75 eV

      17.0       1.4
      18.0       7.2
      26.0       2.0
      27.0      13.0
      28.0       5.8
      29.0      26.1
      39.0       9.2
      40.0       2.2
      41.0      54.9
      42.0      12.8
      43.0      91.7
      44.0       4.1
      45.0       2.0
      53.0       3.4
      54.0       8.1
      55.0      62.1
      56.0      18.8
      57.0     100.0
      58.0       5.4
      59.0       2.5
      60.0      31.7
      61.0      10.6
      66.0       1.1
      67.0      15.4
      68.0      10.6
      69.0      42.9
      70.0      14.7
      71.0      55.3
      72.0       3.4
      73.0      36.2
      74.0       4.5
      79.0       3.9
      80.0       2.7
      81.0      16.5
      82.0      11.7
      83.0      37.6
      84.0      24.1
      85.0      33.8
      86.0       2.7
      87.0       7.5
      88.0       1.1
      91.0       1.3
      93.0       3.2
      94.0       2.3
      95.0      18.1
      96.0       9.2
      97.0      29.8
      98.0      62.4
      99.0      12.1
     100.0       7.2
     101.0       4.9
     102.0       1.4
     105.0       1.1
     107.0       2.5
     108.0       1.4
     109.0      10.1
     110.0       4.2
     111.0      18.1
     112.0      15.6
     113.0       8.4
     114.0       1.5
     115.0       5.3
     116.0       5.0
     117.0       1.9
     121.0       3.3
     122.0       1.1
     123.0       5.4
     124.0       2.4
     125.0       6.3
     126.0       3.2
     127.0       3.7
     129.0      16.7
     130.0       2.2
     135.0       2.5
     137.0       2.9
     138.0       1.7
     139.0       2.9
     140.0       1.9
     141.0       2.4
     143.0       2.8
     149.0       1.3
     151.0       1.4
     152.0       1.1
     153.0       1.9
     154.0       1.7
     155.0       2.0
     157.0       1.5
     158.0       6.6
     167.0       1.3
     168.0       1.0
     169.0       1.9
     171.0      12.1
     172.0       2.0
     181.0       1.0
     183.0       1.8
     185.0       7.7
     186.0       1.2
     199.0       2.5
     213.0       2.6
     222.0       1.3
     225.0       1.0
     227.0       5.5
     228.0       1.1
     239.0       1.5
     241.0       6.6
     242.0       1.3
     255.0       1.8
     264.0       1.0
     265.0       1.5
     266.0       3.0
     267.0      26.3
     268.0       5.5
     269.0       1.7
     281.0       1.0
     283.0       1.7
     284.0       7.9
     285.0       2.0
     297.0       1.4
     308.0       1.0
     309.0       1.8
     311.0       1.0
     322.0       1.7
     323.0       1.1
     325.0       2.3
     339.0       2.9
     340.0       1.6
     341.0      13.0
     342.0       3.1
     367.0       1.8
     382.0       6.5
     383.0       3.7
     395.0      42.8
     396.0      11.5
     397.0       2.1
     409.0       2.9
     410.0       1.0
     423.0       1.3
     437.0       5.1
     438.0       1.8
     451.0      12.6
     452.0       4.2
     465.0       1.8
     479.0       1.5
     493.0       2.1
     507.0       2.8
     508.0       1.3
     521.0       1.8
     535.0       1.3
     549.0       1.3
     563.0       6.1
     564.0       2.7
     577.0       2.2
     578.0       1.4
     579.0       1.1
     605.0       2.0
     606.0      10.0
     607.0      15.7
     608.0       6.1
     609.0       1.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₅₇ H₁₁₀ O₆	0.030 g : 0.5 ml CDCl₃
1,2,3-propanetriyl tristearate

    Assign.     Shift(ppm)

      A             5.268
      B     *1      4.294
      C     *1      4.148
      D             2.310
      E             1.606
      F             1.29
      G             1.27
      J             1.25
      K             0.879
     
     J(A,B)=4.3HZ
     J(A,C)=6.0HZ
     J(B,C)=-11.9HZ

     Hz     ppm     Int.

   1713.38   4.288     23
   1709.11   4.277     21
   1665.89   4.169     21
   1659.91   4.154     22
    930.42   2.329     32
    925.29   2.316     36
    922.97   2.310     55
    917.72   2.297     23
    915.28   2.291     37
    644.04   1.612     29
    511.11   1.279    106
    501.10   1.254   1000
    358.40   0.897     50
    351.68   0.880    162
    344.60   0.863     62

in CDCl3