愈創(chuàng)奧(489-84-9)質(zhì)譜(MS)

產(chǎn)品名稱:愈創(chuàng)奧

CAS:489-84-9

分子式:C15H18

分子量: 198.3

InChI:InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3

InChIKey: FWKQNCXZGNBPFD-UHFFFAOYSA-N

Smiles:C1(C)=C2C(=C(C)C=CC(C(C)C)=C2)C=C1

Mass

MS-NW-7968          
7-isopropyl-1,4-dimethylazulene
C15H18              (Mass of molecular ion:    198)

   Source Temperature: 140 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      18.0       2.6
      27.0       1.2
      39.0       2.8
      41.0       2.6
      51.0       3.0
      63.0       2.8
      64.0       1.8
      65.0       1.0
      75.0       1.3
      76.0       4.9
      76.5       1.5
      77.0       3.1
      77.5       1.1
      82.0       3.0
      82.5       2.8
      83.0       4.8
      83.5       1.3
      84.0       2.2
      85.0       1.9
      88.0       1.0
      89.0       3.8
      89.5       1.0
      91.0       1.9
      91.5       3.6
      99.0       3.0
     115.0       5.6
     116.0       1.0
     126.0       1.0
     127.0       3.2
     128.0       7.6
     129.0       3.7
     139.0       2.9
     141.0       6.7
     142.0       4.8
     143.0       3.6
     151.0       2.2
     152.0      10.2
     153.0      15.6
     154.0       3.6
     155.0      12.0
     156.0       2.8
     157.0       1.2
     165.0      11.2
     166.0       4.7
     167.0      12.4
     168.0      16.5
     169.0       3.1
     178.0       1.6
     179.0       1.4
     181.0       3.5
     182.0       3.6
     183.0     100.0
     184.0      16.4
     185.0       2.6
     197.0       6.4
     198.0      84.9
     199.0      14.3
     200.0       1.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₅ H₁₈	0.031 g : 0.5 ml CDCl₃
7-isopropyl-1,4-dimethylazulene

    Assign.     Shift(ppm)

      A             8.196
      B             7.616
      C             7.402
      D             7.216
      E             7.001
      F             3.077
      G             2.820
      J             2.662
      K             1.357

     Hz     ppm     Int.

   3276.49   8.199    111
   3274.66   8.194    105
   3045.78   7.622     80
   3041.99   7.612     79
   2965.09   7.420     61
   2963.13   7.415     57
   2954.47   7.393     68
   2952.51   7.388     64
   2885.62   7.221    113
   2881.84   7.211     98
   2802.86   7.014     95
   2792.24   6.987     84
   1236.57   3.095     55
   1229.74   3.078     73
   1222.78   3.060     60
   1215.94   3.043     33
   1126.95   2.820    688
   1063.96   2.663    603
    546.02   1.367    999
    539.06   1.349   1000

in CDCl3