515-00-4

桃金娘烯醇(515-00-4)核磁图(¹³CNMR)

产品名称:桃金娘烯醇

CAS:515-00-4

分子式:C10H16O

分子量: 152.23

InChI:InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3

InChIKey: RXBQNMWIQKOSCS-UHFFFAOYSA-N

Smiles:C12CC(C1(C)C)CC=C2CO

Mass

MS-NW-5460          
(-)-myrtenol
C10H16O             (Mass of molecular ion:    152)

   Source Temperature: 250 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       2.4
      27.0      10.5
      28.0       3.0
      29.0       6.6
      31.0       6.7
      39.0      14.3
      40.0       2.3
      41.0      24.9
      42.0       2.2
      43.0      15.8
      50.0       1.7
      51.0       5.1
      52.0       2.4
      53.0       8.1
      54.0       1.7
      55.0      10.8
      56.0       2.2
      57.0       1.7
      59.0       2.5
      63.0       1.7
      65.0       5.6
      66.0       3.0
      67.0      13.4
      68.0       3.9
      69.0       6.1
      70.0       1.9
      77.0      14.9
      78.0       5.2
      79.0     100.0
      80.0       8.6
      81.0       8.7
      82.0       3.6
      83.0       3.0
      85.0       2.9
      91.0      42.2
      92.0      11.0
      93.0      18.4
      94.0       3.0
      95.0       4.6
      96.0       3.4
      98.0       1.1
     103.0       1.7
     104.0       1.1
     105.0       7.7
     106.0       3.5
     107.0       7.0
     108.0      27.6
     109.0       8.6
     110.0       1.4
     117.0       2.2
     119.0      15.6
     120.0       2.0
     121.0      10.2
     122.0       1.3
     123.0       2.3
     134.0       3.1
     137.0       1.2
     152.0       2.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₁₆ O	0.05 ml : 0.5 ml CDCl₃
(-)-myrtenol

    Assign.     Shift(ppm)

      A             5.465
      B             3.965
      C             2.400
      D     *1      2.29
      E             2.29
      F     *1      2.24
      G             2.13
      J             2.11
      K             1.291
      L             1.179
      M             0.837
     
     J(C,L)=-8.5HZ

     Hz     ppm     Int.

   2188.60   5.477     52
   2187.13   5.473     91
   2185.67   5.469    130
   2184.08   5.465    150
   2182.62   5.462    134
   2181.15   5.458     95
   2179.69   5.454     53
   1586.91   3.971    165
   1585.21   3.967    364
   1583.50   3.963    378
   1581.79   3.958    181
    969.60   2.427     70
    963.99   2.413    141
    960.94   2.405     80
    958.25   2.398     90
    955.32   2.391    145
    949.71   2.377     86
    933.23   2.336     38
    931.76   2.332     31
    931.40   2.331     31
    915.04   2.290    187
    913.70   2.287    192
    905.52   2.266     55
    903.44   2.261     94
    900.88   2.255    123
    898.44   2.249     90
    896.36   2.243     41
    883.18   2.210     37
    858.28   2.148     44
    856.81   2.144     46
    852.54   2.134    145
    851.20   2.130    151
    847.05   2.120    164
    845.70   2.117    166
    842.90   2.110     82
    841.43   2.106     87
    840.09   2.103     84
    838.87   2.100     58
    837.40   2.096     51
    835.82   2.092     30
    516.11   1.292    943
    475.59   1.191    243
    467.04   1.169    234
    339.48   0.850     73
    334.47   0.837   1000
    329.10   0.824     32

in CDCl3