90-50-6

3,4,5-三甲氧基肉桂酸(90-50-6)质谱(MS)

产品名称:3,4,5-三甲氧基肉桂酸

CAS:90-50-6

分子式:C12H14O5

分子量: 238.24

InChI:InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)

InChIKey: YTFVRYKNXDADBI-UHFFFAOYSA-N

Smiles:C(O)(=O)C=CC1=CC(OC)=C(OC)C(OC)=C1

Mass

MS-NW-7002          
3,4,5-trimethoxycinnamic acid
C12H14O5            (Mass of molecular ion:    238)

   Source Temperature: 180 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       2.5
      18.0       2.3
      27.0       1.4
      28.0       1.1
      38.0       1.4
      39.0       3.1
      45.0       1.5
      50.0       2.3
      51.0       3.9
      52.0       1.0
      53.0       3.5
      55.0       1.5
      59.0       1.1
      62.0       1.5
      63.0       4.9
      64.0       2.0
      65.0       3.8
      66.0       1.7
      69.0       3.1
      74.0       1.1
      75.0       1.7
      76.0       2.2
      77.0       4.9
      78.0       1.7
      79.0       2.3
      81.0       3.0
      89.0       1.9
      91.0       5.1
      92.0       2.5
      93.0       1.4
      95.0       1.1
     102.0       1.1
     103.0       1.9
     104.0       1.0
     105.0       1.9
     106.0       1.2
     107.0       2.7
     108.0       1.1
     109.0       2.3
     117.0       1.5
     118.0       1.1
     119.0       4.5
     120.0       2.1
     121.0       4.8
     124.0       1.1
     133.0       2.0
     134.0       1.8
     135.0       7.4
     136.0       1.5
     137.0       3.4
     139.0       3.2
     145.0       1.9
     147.0       2.3
     149.0       3.1
     152.0       1.2
     153.0       1.5
     162.0       1.9
     163.0      13.4
     164.0       2.6
     165.0       1.4
     167.0       2.4
     177.0       4.2
     178.0       3.7
     179.0       1.0
     180.0       3.2
     191.0       2.1
     192.0       1.5
     193.0       1.6
     195.0       5.1
     208.0       1.4
     221.0       1.8
     222.0       2.2
     223.0      57.8
     224.0       7.2
     225.0       1.1
     238.0     100.0
     239.0      13.4
     240.0       1.9

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₁₄ O₅	0.046 g : 0.5 ml CDCl₃
3,4,5-trimethoxycinnamic acid

    Assign.     Shift(ppm)

      A            12.07
      B             7.709
      C             6.787
      D             6.371
      E             3.897
     
     J(B,D)=15.9HZ.

     Hz     ppm     Int.

    699.40   7.810     30
    683.51   7.632     39
    607.89   6.788    145
    577.55   6.449     54
    561.74   6.273     42
    348.97   3.897   1000

in CDCl3