53732-41-5

(4S,5S)-(-)-2-甲基-5-苯基-2-噁唑啉-4-甲醇(53732-41-5)質(zhì)譜(MS)

產(chǎn)品名稱(chēng):(4S,5S)-(-)-2-甲基-5-苯基-2-噁唑啉-4-甲醇

CAS:53732-41-5

分子式:C11H13NO2

分子量: 191.23

InChI:InChI=1S/C11H13NO2/c1-8-12-10(7-13)11(14-8)9-5-3-2-4-6-9/h2-6,10-11,13H,7H2,1H3/t10-,11-/m0/s1

InChIKey: NTCJMVHDZUBYNA-QWRGUYRKSA-N

Smiles:O1[C@@H](C2=CC=CC=C2)[C@H](CO)N=C1C

Mass

MS-NW-6692          
(4S,5S)-(-)-2-methyl-5-phenyl-2-oxazoline-4-methanol
C11H13NO2           (Mass of molecular ion:    191)

   Source Temperature: 170 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       3.7
      18.0       1.9
      27.0       2.0
      28.0       3.0
      29.0       1.8
      30.0       3.2
      31.0       2.1
      39.0       2.4
      41.0       1.0
      42.0       8.2
      43.0      83.5
      44.0       4.6
      50.0       1.6
      51.0       5.4
      52.0       1.4
      53.0       1.0
      57.0       2.4
      59.0       1.7
      60.0      63.5
      61.0       1.8
      63.0       1.3
      65.0       1.6
      68.0       6.6
      77.0      13.1
      78.0       2.6
      79.0      11.6
      84.0       1.9
      85.0     100.0
      86.0       7.4
      89.0       1.5
      90.0       1.3
      91.0      10.3
      92.0       1.0
     102.0      10.5
     103.0       5.6
     104.0       1.0
     105.0       3.4
     107.0       8.0
     117.0       1.4
     118.0       7.6
     119.0       8.1
     120.0       1.3
     132.0       1.4
     136.0       5.8
     160.0       5.6
     161.0       1.3
     178.0       1.1
     191.0       1.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₃ N O₂	0.037 g : 0.5 ml CDCl₃
(4S,5S)-(-)-2-methyl-5-phenyl-2-oxazoline-4-methanol

    Assign.     Shift(ppm)

      A             7.37
      B             7.31
      C             7.28
      D             5.336
      E             4.67
      F             3.996
      G     *1      3.878
      J     *1      3.633
      K             2.073
     
     J(G,J)=11.8HZ. J(G,F)=3.7HZ. J(J,F)=4.0HZ. J(D,F)=7.6HZ.

     Hz     ppm     Int.

   2954.71   7.394     69
   2952.88   7.389    113
   2951.29   7.385     61
   2948.24   7.378     82
   2946.04   7.372    291
   2944.46   7.368    188
   2940.19   7.357    150
   2938.84   7.354    357
   2938.11   7.352    288
   2936.52   7.348    146
   2933.96   7.342    122
   2932.25   7.338    216
   2930.66   7.334    205
   2929.20   7.330    163
   2927.98   7.327    176
   2925.29   7.320    207
   2921.75   7.311    110
   2920.65   7.309    110
   2919.43   7.305     75
   2917.97   7.302     83
   2916.38   7.298     65
   2912.48   7.288    322
   2910.77   7.284    337
   2908.57   7.278    102
   2905.64   7.271    177
   2136.60   5.347    213
   2128.91   5.327    216
   1604.86   4.016     36
   1603.52   4.013     46
   1601.07   4.007     66
   1599.73   4.003     68
   1598.63   4.001     57
   1597.29   3.997     69
   1595.95   3.994     69
   1593.51   3.988     64
   1592.16   3.984     63
   1589.72   3.978     41
   1588.38   3.975     35
   1557.86   3.899     95
   1554.32   3.890     81
   1546.02   3.869    115
   1542.48   3.860     96
   1458.98   3.651     90
   1454.96   3.641     85
   1447.14   3.622     73
   1443.12   3.611     65
    829.22   2.075   1000
    827.76   2.072    971

in CDCl3

KBr disc

nujol mull

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(4S,5S)-(-)-2-甲基-5-苯基-2-噁唑啉-4-甲醇(53732-41-5)質(zhì)譜(MS)