331-39-5

咖啡酸(331-39-5)核磁圖(¹HNMR)

產(chǎn)品名稱:咖啡酸

CAS:331-39-5

分子式:C9H8O4

分子量: 180.16

InChI:InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)

InChIKey: QAIPRVGONGVQAS-UHFFFAOYSA-N

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

¹HNMR

IR1

IR2

Mass

MS-NW-0350          
3,4-dihydroxycinnamic acid
C9H8O4              (Mass of molecular ion:    180)

   Source Temperature: 180 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      18.0       3.3
      26.0       1.4
      27.0       5.5
      28.0       3.6
      29.0       2.3
      37.0       1.4
      38.0       3.2
      39.0       9.9
      40.0       1.3
      41.0       1.6
      43.0       2.0
      44.0      22.1
      44.5       1.8
      45.0       1.9
      49.0       1.1
      50.0       6.1
      51.0      12.5
      52.0       5.4
      53.0       5.3
      53.5       1.5
      54.0       1.3
      55.0       5.8
      61.0       1.5
      62.0       6.6
      63.0      11.7
      64.0       3.4
      65.0       2.4
      66.0       1.2
      67.0       4.5
      67.5       2.2
      68.0       2.5
      69.0       2.4
      74.0       1.7
      75.0       1.3
      76.0       1.7
      77.0      12.2
      78.0       7.4
      79.0       6.8
      80.0       1.5
      81.0       2.4
      81.5       1.9
      82.0       1.1
      87.0       1.4
      88.0       4.0
      89.0      26.5
      90.0       9.2
      91.0       1.7
      92.0       1.2
      93.0       1.3
      95.0       1.3
     105.0       3.5
     106.0       5.2
     107.0       8.0
     108.0       1.5
     110.0       5.6
     117.0       9.5
     118.0       2.5
     119.0       1.8
     120.0       1.0
     123.0       6.0
     126.0       1.3
     133.0       3.1
     134.0      33.9
     135.0      21.0
     136.0      63.1
     137.0       5.9
     138.0       1.7
     139.0       1.0
     144.0       1.0
     145.0       5.6
     151.0       1.2
     152.0       2.1
     161.5       1.1
     162.0       4.1
     162.5       5.8
     163.0      24.0
     164.0       2.9
     170.0       1.5
     179.0      14.6
     180.0     100.0
     181.0      10.1
     182.0       1.4

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₉ H₈ O₄	0.038 g : 0.5 ml DMSO-d₆
3,4-dihydroxycinnamic acid

    Assign.     Shift(ppm)

      A             7.417
      B             7.03
      C             7.00
      D             6.781
      E             6.195
      F             6.2
     
     J(A,E)=15.9HZ.

     Hz     ppm     Int.

    673.34   7.519    491
    657.42   7.341    660
    629.69   7.031   1000
    621.48   6.940    474
    619.73   6.920    384
    609.96   6.811    758
    602.05   6.723    365
    561.72   6.272    835
    545.80   6.095    649

KBr disc