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497-37-0

降冰片(497-37-0)Raman光谱

产品名称:降冰片

CAS:497-37-0

分子式:C7H12O

分子量: 112.17

InChI:InChI=1/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2/t5-,6+,7+/s3

InChIKey: ZQTYQMYDIHMKQB-QXWMLGDLNA-N

Smiles:[C@]12([H])C[C@]([H])(CC1)C[C@H]2O |&1:0,3,8,r|

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    Mass

    MS-NW-8749          
    exo-norboneol
    C7H12O              (Mass of molecular ion:    112)
    

       Source Temperature: 270 °C
       Sample Temperature: 140 °C
       Reservoir, 75 eV
    

          15.0       1.4
          18.0       1.8
          26.0       1.3
          27.0      16.5
          28.0       3.8
          29.0      14.8
          31.0       5.1
          38.0       1.8
          39.0      25.5
          40.0       7.5
          41.0      36.1
          42.0       8.5
          43.0      14.7
          44.0       6.4
          45.0       7.6
          50.0       1.6
          51.0       3.7
          52.0       1.6
          53.0      16.2
          54.0       6.6
          55.0      27.6
          56.0      13.4
          57.0      34.7
          58.0       9.1
          63.0       1.1
          65.0       6.8
          66.0      68.5
          67.0      95.4
          68.0      78.1
          69.0      10.9
          70.0      16.9
          71.0       8.3
          77.0       6.7
          78.0       2.4
          79.0     100.0
          80.0       7.9
          81.0      16.4
          82.0       2.2
          83.0      24.5
          84.0       7.3
          91.0       2.7
          93.0       7.2
          94.0      93.5
          95.0      10.9
          97.0       7.1
         111.0       1.4
         112.0       1.3
    

400 MHz in CDCl3

in CDCl3

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    1H NMR 399.65 MHz
    C7 H12 O 0.060 g : 0.5 ml CDCl3
    exo-norboneol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 3.741 B 2.242 C 2.17 D 2.135 E 1.641 F 1.572 G 1.46 J 1.40 K 1.289 L 1.109 M *1 1.03 N *1 0.99 ASSIGNED BY C-H AND H-H COSY. J(A,E)=6.8HZ J(E,B)=2.4HZ J(E,K)=-13.1HZ J(F,L)=-9.8HZ

         Hz     ppm     Int.
    

       1498.54   3.750    451
       1491.70   3.733    446
        899.66   2.252    361
        896.24   2.243    569
        895.75   2.242    572
        880.37   2.203     65
        879.88   2.202     66
        878.42   2.198     64
        868.04   2.173   1000
        860.47   2.154    103
        855.10   2.140    572
        851.20   2.130    528
        667.72   1.671    272
        665.41   1.665    293
        660.89   1.654    277
        658.57   1.648    298
        654.66   1.639    327
        652.34   1.633    347
        647.83   1.621    324
        645.51   1.616    338
        637.33   1.595    149
        635.50   1.591    331
        633.67   1.586    461
        631.96   1.582    364
        627.69   1.571    167
        625.61   1.566    354
        623.90   1.562    495
        622.07   1.557    387
        608.15   1.522     58
        603.15   1.510     66
        599.73   1.501    134
        594.97   1.489    151
        593.26   1.485    145
        591.55   1.481    176
        589.23   1.475    232
        587.77   1.471    291
        584.47   1.463    227
        583.13   1.460    274
        579.22   1.450    394
        574.58   1.438    374
        572.27   1.432    186
        570.80   1.429    261
        569.82   1.426    226
        567.87   1.421    333
        566.89   1.419    271
        565.80   1.416    223
        563.72   1.411    304
        560.79   1.404    279
        559.69   1.401    252
        556.88   1.394    286
        554.44   1.388    195
        551.64   1.381    156
        550.54   1.378    126
        548.71   1.373    139
        547.61   1.371    122
        544.68   1.363    110
        542.72   1.358     66
        539.67   1.351     66
        538.57   1.348     66
        535.52   1.340     68
        525.51   1.315    188
        523.07   1.309    297
        521.36   1.305    319
        519.17   1.300    299
        516.97   1.294    195
        515.99   1.292    177
        512.45   1.283    162
        510.01   1.277    246
        508.30   1.272    260
        506.23   1.267    242
        503.78   1.261    149
        502.93   1.259    130
        451.29   1.130    190
        449.95   1.126    394
        448.49   1.123    494
        447.51   1.120    515
        446.04   1.117    433
        444.70   1.113    237
        441.53   1.105    180
        440.19   1.102    354
        438.72   1.098    446
        437.62   1.096    461
        436.28   1.092    388
        434.94   1.089    204
        418.46   1.048    164
        416.50   1.043    228
        414.79   1.038    170
        410.64   1.028    346
        408.81   1.023    633
        407.47   1.020    740
        406.86   1.019    746
        405.52   1.015    698
        402.83   1.008    403
        400.39   1.002    643
        398.07   0.997    637
        395.63   0.990    294
        389.65   0.975    121
        387.70   0.971     95
    

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in CDCl3

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KBr disk

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nujol mull

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4880 A,200 M,powder

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