591-12-8

当归内酯(591-12-8)红外图谱(IR1)

产品名称:当归内酯

CAS:591-12-8

分子式:C5H6O2

分子量: 98.1

InChI:InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3

InChIKey: QOTQFLOTGBBMEX-UHFFFAOYSA-N

Smiles:O1C(C)=CCC1=O

Mass

MS-NW-5756          
3-penten-4-olide
C5H6O2              (Mass of molecular ion:     98)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      14.0       2.2
      15.0       8.3
      25.0       1.5
      26.0      10.0
      27.0      30.7
      28.0       5.0
      29.0       1.9
      37.0       2.4
      38.0       2.3
      39.0      11.0
      40.0       2.1
      41.0       4.7
      41.5       1.3
      42.0       8.5
      43.0      78.5
      44.0       3.5
      49.0       1.1
      50.0       3.4
      51.0       2.3
      52.0       1.7
      53.0       3.6
      54.0       3.6
      55.0     100.0
      56.0       4.7
      69.0       4.1
      70.0      14.2
      71.0       1.0
      82.0       2.5
      83.0       1.6
      97.0       1.5
      98.0      93.2
      99.0       6.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₅ H₆ O₂	0.04 ml : 0.5 ml CDCl₃
3-penten-4-olide

    Assign.     Shift(ppm)

      A             5.138
      B             3.173
      C             2.000

     Hz     ppm     Int.

    464.81   5.190     43
    463.31   5.174    141
    462.50   5.165    102
    461.81   5.157    151
    460.94   5.147    276
    460.25   5.140     98
    459.44   5.130    299
    458.63   5.121    165
    457.94   5.114    109
    457.13   5.105    152
    455.63   5.088     48
    289.31   3.231    141
    286.69   3.202    485
    284.31   3.175    639
    281.75   3.146    548
    279.19   3.118    166
    182.38   2.037    510
    180.88   2.020    521
    179.81   2.008    977
    178.25   1.991   1000
    177.19   1.979    463
    175.69   1.962    459

in CDCl3