21568-87-6

(S)-3-氨基-2-氮雜環(huán)庚烷酮(21568-87-6)核磁圖(¹HNMR)

產(chǎn)品名稱:(S)-3-氨基-2-氮雜環(huán)庚烷酮

CAS:21568-87-6

分子式:C6H12N2O

分子量: 128.17

InChI:InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1

InChIKey: BOWUOGIPSRVRSJ-YFKPBYRVSA-N

Smiles:N1CCCC[C@H](N)C1=O

Mass

MS-NW-7705          
L-alpha-amino-epsilon-caprolactam
C6H12N2O            (Mass of molecular ion:    128)

   Source Temperature: 270 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      15.0       3.1
      17.0       1.6
      18.0       7.1
      26.0       1.8
      27.0       9.3
      28.0      26.7
      29.0      10.4
      30.0      38.9
      38.0       1.1
      39.0       7.3
      40.0       1.8
      41.0      11.2
      42.0      12.8
      43.0      60.6
      44.0      16.2
      45.0       2.2
      51.0       1.1
      52.0       1.2
      53.0       2.1
      54.0       4.7
      55.0       5.6
      56.0     100.0
      57.0      16.9
      58.0       6.5
      59.0       1.5
      66.0       1.3
      67.0       2.0
      68.0       3.0
      69.0       1.9
      70.0      19.0
      71.0      14.8
      72.0      23.2
      73.0       1.4
      81.0       3.7
      82.0      26.2
      83.0      70.1
      84.0      10.2
      85.0       1.4
      98.0       1.0
      99.0      13.9
     100.0       5.9
     110.0       8.5
     111.0      18.0
     112.0       1.5
     128.0       3.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₁₂ N₂ O	0.045 g : 0.5 ml DMSO-d₆
L-alpha-amino-epsilon-caprolactam

    Assign.     Shift(ppm)

      A             7.60
      B             3.424
      C             3.07
      D     *1      1.831
      E     *2      1.69
      F     *3      1.66
      G     *1      1.59
      J     *3      1.319
      K     *2      1.170
     
     ASSIGNED BY H-H AND C-H COSY.
     THE H2O PEAK ABOUT 3.0 PPM REMOVED.

     Hz     ppm     Int.

   3036.38   7.598    435
   1373.78   3.438    692
   1363.40   3.412    705
   1363.16   3.411    705
    741.94   1.857    367
    738.65   1.849    515
    735.11   1.840    444
    729.25   1.825    467
    725.46   1.816    653
    721.68   1.806    512
    718.38   1.798    250
    685.06   1.715    536
    683.23   1.710    510
    681.88   1.707    538
    681.40   1.705    538
    678.83   1.699    475
    675.05   1.690    674
    671.14   1.680   1000
    668.46   1.673    901
    663.57   1.661    592
    663.09   1.660    597
    662.48   1.658    597
    661.87   1.657    594
    661.01   1.654    586
    660.52   1.653    594
    656.01   1.642    785
    655.64   1.641    787
    649.05   1.625    250
    648.56   1.623    242
    648.07   1.622    235
    644.41   1.613    508
    640.87   1.604    598
    637.57   1.596    343
    634.77   1.589    206
    631.23   1.580    430
    627.81   1.571    570
    625.00   1.564    332
    618.41   1.548    212
    614.75   1.539    274
    545.41   1.365    344
    542.36   1.358    274
    534.18   1.337    474
    532.23   1.332    613
    529.91   1.326    532
    521.24   1.305    506
    519.04   1.299    593
    508.42   1.273    261
    483.15   1.209    275
    480.10   1.202    205
    472.41   1.183    482
    471.56   1.180    473
    471.19   1.180    472
    469.12   1.174    464
    465.82   1.166    251
    464.48   1.163    225
    459.84   1.151    469
    456.79   1.143    406

in DMSO-d6