6530-09-2

3-氨基奎寧環(huán)鹽酸鹽(6530-09-2)核磁圖(¹³CNMR)

產(chǎn)品名稱:3-氨基奎寧環(huán)鹽酸鹽

CAS:6530-09-2

分子式:C7H16Cl2N2

分子量: 199.12

InChI:InChI=1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H

InChIKey: STZHBULOYDCZET-UHFFFAOYSA-N

Smiles:N12CCC(CC1)C(N)C2.[H]Cl.[H]Cl

Mass

MS-NW-6157          
3-aminoquinuclidine dihydrochloride
C7H14N2 2HCl        (Mass of molecular ion:    126)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       5.0
      17.0       1.5
      18.0       7.6
      27.0       6.1
      28.0      11.3
      29.0       4.2
      30.0       9.4
      35.0       7.8
      36.0      66.4
      37.0       2.5
      38.0      22.1
      39.0       5.1
      40.0       1.1
      41.0       9.9
      42.0      26.2
      43.0      22.4
      44.0       5.8
      51.0       1.1
      52.0       1.0
      53.0       2.5
      54.0       3.8
      55.0       8.1
      56.0      60.5
      57.0       5.7
      58.0      33.9
      59.0       1.4
      67.0       2.1
      68.0       6.2
      69.0      24.0
      70.0     100.0
      71.0      16.5
      72.0       1.1
      80.0       2.7
      81.0       3.9
      82.0       8.6
      83.0       5.3
      84.0       6.5
      85.0       1.0
      94.0       1.8
      96.0      22.4
      97.0       5.5
      98.0       1.9
     108.0       2.9
     109.0       1.4
     110.0       1.6
     111.0       1.1
     125.0       1.8
     126.0      35.3
     127.0       4.4

400 MHz in D2O

¹H NMR	399.65 MHz
C₇ H₁₄ N₂	0.043 g : 0.5 ml D₂O
3-aminoquinuclidine dihydrochloride

    Assign.     Shift(ppm)

      A             4.000
      B     *1      3.866
      C     *2      3.45
      D     *1      3.41
      E     *2      3.35
      F             2.498
      G     *3      2.15
      J     *3      2.09
     
     THE SOLVENT PEAK REMOVED.
     ASSIGNED BY C-H COSY.

     Hz     ppm     Int.

   1604.86   4.016    229
   1603.88   4.014    250
   1602.42   4.010    232
   1600.95   4.006    239
   1599.12   4.002    362
   1597.66   3.998    323
   1596.19   3.994    321
   1594.73   3.991    338
   1593.87   3.989    356
   1592.41   3.985    338
   1590.94   3.981    331
   1589.60   3.978    310
   1558.59   3.900    324
   1557.25   3.897    351
   1556.52   3.895    362
   1548.58   3.875    217
   1546.26   3.870    289
   1545.41   3.867    402
   1543.33   3.862    393
   1542.60   3.860    405
   1534.67   3.841    258
   1533.33   3.837    287
   1532.59   3.835    294
   1389.04   3.476    449
   1388.06   3.474    562
   1387.21   3.472    599
   1386.35   3.469    565
   1382.69   3.460    420
   1380.62   3.455    835
   1379.88   3.453    844
   1379.15   3.451    942
   1377.93   3.448   1000
   1375.98   3.443    721
   1373.41   3.437    633
   1372.80   3.436    662
   1370.61   3.430    916
   1368.29   3.424    636
   1362.67   3.410    411
   1354.00   3.388    479
   1348.63   3.375    596
   1346.19   3.369    531
   1340.09   3.354    576
   1337.65   3.348    551
   1334.96   3.341    660
   1332.28   3.334    472
   1003.30   2.511    421
   1000.12   2.503    817
    996.95   2.495    851
    993.77   2.487    481
    869.26   2.176    419
    866.09   2.168    554
    863.28   2.161    596
    859.74   2.152    444
    858.52   2.149    538
    854.98   2.140    555
    852.29   2.133    567
    849.00   2.125    478
    846.80   2.119    381
    843.51   2.111    538
    841.80   2.107    416
    840.09   2.103    517
    838.38   2.098    403
    834.72   2.089    444
    832.64   2.084    418
    831.30   2.081    344
    829.47   2.076    379
    826.66   2.069    403
    824.22   2.063    343

in D2O