94-59-7

黃樟素(94-59-7)質(zhì)譜(MS)

產(chǎn)品名稱:黃樟素

CAS:94-59-7

分子式:C10H10O2

分子量: 162.19

InChI:InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

InChIKey: ZMQAAUBTXCXRIC-UHFFFAOYSA-N

Smiles:O1C2=CC=C(CC=C)C=C2OC1

Mass

MS-NW-0809          
safrole
C10H10O2            (Mass of molecular ion:    162)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       2.6
      28.0       1.4
      38.0       2.1
      39.0       8.1
      41.0       1.6
      50.0       6.8
      51.0      19.1
      52.0       4.6
      53.0       2.5
      61.0       1.0
      62.0       3.5
      63.0       8.0
      64.0       1.7
      65.0       4.1
      66.0       1.1
      67.0       1.0
      74.0       2.6
      75.0       2.9
      76.0       4.4
      77.0      27.1
      78.0      15.6
      79.0       5.3
      80.0       1.4
      80.5       1.0
      81.0       1.3
      89.0       2.0
      91.0       6.3
      92.0       1.5
      93.0       1.2
     102.0       5.2
     103.0      27.1
     104.0      39.0
     105.0      10.2
     106.0       1.6
     115.0       1.6
     119.0       2.9
     121.0       1.3
     131.0      34.8
     132.0      12.9
     133.0       3.1
     134.0       1.6
     135.0      30.8
     136.0       2.8
     147.0       1.0
     161.0      26.3
     162.0     100.0
     163.0      11.1
     164.0       1.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₁₀ O₂	0.04 ml : 0.5 ml CDCl₃
safrole

    Assign.     Shift(ppm)

      A          6.53 to 6.80
      B          5.69 to 6.16
      C             5.889
      D          5.18 to 4.91
      E             3.283

     Hz     ppm     Int.

    607.44   6.783     40
    606.56   6.773     39
    599.81   6.698    129
    599.00   6.689    225
    596.69   6.663    209
    596.13   6.657    218
    595.63   6.651    210
    593.94   6.632     59
    544.19   6.077     42
    534.81   5.972     34
    527.38   5.889   1000
    524.00   5.851     42
    517.38   5.777     62
    510.88   5.705     39
    461.44   5.153     41
    460.88   5.147     54
    459.38   5.130     99
    457.75   5.112     79
    456.38   5.096     97
    455.13   5.082     56
    454.31   5.073     35
    446.94   4.991     41
    445.63   4.976     57
    444.88   4.968     69
    444.00   4.958     74
    442.50   4.941     42
    442.00   4.936     39
    298.63   3.335     67
    297.38   3.321    115
    296.00   3.306     72
    292.06   3.262     65
    290.75   3.247    109
    289.38   3.232     67

in CDCl3

CCl4 solution

liquid film

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黃樟素(94-59-7)質(zhì)譜(MS)