1135-40-6

3-(环己胺)-1-丙磺酸(1135-40-6)核磁图(¹³CNMR)

产品名称:3-(环己胺)-1-丙磺酸

CAS:1135-40-6

分子式:C9H19NO3S

分子量: 221.32

InChI:InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)

InChIKey: PJWWRFATQTVXHA-UHFFFAOYSA-N

Smiles:C(S(O)(=O)=O)CCNC1CCCCC1

Mass

MS-NW-1981          
3-cyclohexylamino-1-propanesulfonic acid
C9H19NO3S           (Mass of molecular ion:    221)

   Source Temperature: 200 °C
   Sample Temperature: 250 °C
   Direct, 75 eV

      15.0       3.7
      16.0       1.3
      17.0      14.6
      18.0      79.6
      20.0       5.1
      26.0       7.9
      27.0      29.4
      28.0      29.8
      29.0      15.8
      30.0      53.2
      31.0       2.1
      32.0       3.3
      34.0       2.0
      36.0       4.1
      37.0       1.3
      38.0       3.2
      39.0      34.4
      40.0       8.2
      41.0      83.5
      42.0      21.5
      43.0      14.1
      44.0       6.7
      48.0      30.2
      50.0       3.5
      51.0       8.6
      52.0       4.6
      53.0      16.0
      54.0      48.9
      55.0      63.9
      56.0      74.2
      57.0      11.2
      58.0       9.7
      59.0       3.0
      60.0      12.2
      63.0       1.7
      64.0      76.4
      65.0       4.1
      66.0       4.0
      67.0      40.9
      68.0      26.1
      69.0      10.5
      70.0      13.6
      71.0       1.7
      75.0       1.1
      76.0       1.1
      77.0      17.4
      78.0       3.9
      79.0       9.4
      80.0      19.5
      81.0      32.8
      82.0      38.5
      83.0      30.5
      84.0       9.3
      85.0       1.2
      89.0       1.2
      91.0       3.1
      92.0       1.7
      93.0       5.0
      94.0      46.0
      95.0      10.1
      96.0     100.0
      97.0       9.6
      98.0      54.4
      99.0       7.7
     102.0       1.2
     103.0       1.4
     104.0       7.8
     105.0       5.7
     106.0       5.9
     107.0       3.0
     108.0      26.7
     109.0      15.6
     110.0      17.1
     111.0       6.1
     112.0      42.1
     113.0       3.6
     115.0       1.5
     117.0       1.3
     118.0       1.5
     120.0       2.6
     122.0      11.4
     123.0       4.7
     124.0       3.1
     128.0       3.6
     129.0       2.1
     130.0      16.5
     131.0      10.0
     132.0       5.7
     133.0       4.9
     134.0       3.8
     135.0       4.2
     136.0      19.2
     137.0      21.4
     138.0       6.1
     139.0      22.5
     140.0       3.7
     141.0      18.0
     142.0       1.8
     144.0       1.0
     152.0       1.3
     160.0       5.8
     165.0       1.3
     176.0       1.1
     178.0      62.0
     179.0       5.7
     180.0       3.4
     192.0       3.2
     220.0       1.0
     221.0       5.2
     222.0       1.0

400 MHz in D2O

¹H NMR	399.65 MHz
C₉ H₁₉ N O₃ S	0.037 g : 0.5 ml D₂O
3-cyclohexylamino-1-propanesulfonic acid

    Assign.     Shift(ppm)

      A             3.127
      B             3.13
      C             3.011
      D             2.10
      E             1.84
      F             1.665
      G             1.33
      J             1.19
     
     THE SOLVENT PEAK SUPPRESSED.

     Hz     ppm     Int.

   1293.58   3.237    527
   1285.77   3.218    593
   1277.83   3.198    563
   1252.08   3.133    167
   1210.94   3.031    610
   1203.61   3.012   1000
   1196.17   2.994    653
    860.60   2.154    162
    852.78   2.134    389
    845.34   2.116    544
    837.65   2.096    508
    830.08   2.078    468
    827.27   2.070    386
    826.90   2.070    385
    815.92   2.042     54
    736.21   1.843    332
    672.73   1.684    155
    660.52   1.653    169
    556.03   1.392     83
    555.66   1.391     82
    552.00   1.382     54
    543.58   1.361    395
    532.35   1.333    758
    524.54   1.313    334
    522.34   1.307    373
    514.16   1.287     71
    512.94   1.284     75
    512.45   1.283     74
    509.28   1.275     89
    507.08   1.269     73
    506.59   1.268     74
    477.91   1.196    127

in D2O