300-08-3

氢溴酸槟榔碱(300-08-3)核磁图(¹³CNMR)

产品名称:氢溴酸槟榔碱

CAS:300-08-3

分子式:C8H14BrNO2

分子量: 236.11

InChI:InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H

InChIKey: AXOJRQLKMVSHHZ-UHFFFAOYSA-N

Smiles:C1(C(=O)OC)=CCCN(C)C1.Br

Mass

MS-NW-2274          
methyl 1-methyl-1,2,5,6-tetrahydronicotinate hydrobromide
C8H13NO2 HBr        (Mass of molecular ion:    155)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0      19.3
      18.0       5.0
      26.0       2.0
      27.0      15.5
      28.0       6.2
      29.0       1.9
      30.0       2.4
      31.0       1.3
      38.0       2.2
      39.0      11.2
      39.5       1.1
      40.0       3.1
      41.0      12.4
      42.0      77.9
      43.0      68.6
      44.0      16.9
      45.0       5.3
      50.0       3.0
      51.0       6.3
      52.0       5.9
      53.0      44.9
      54.0       8.1
      55.0       5.9
      56.0       2.2
      57.0       2.2
      58.0       1.0
      59.0       7.4
      61.5       1.8
      62.0       1.5
      65.0       2.8
      66.0       4.9
      67.0       6.4
      68.0       5.4
      69.0       3.1
      70.0       1.4
      71.0       1.6
      78.0       1.7
      79.0      14.5
      80.0      44.6
      81.0      41.3
      82.0      43.6
      83.0       5.1
      84.0       1.2
      92.0       2.1
      93.0       2.4
      94.0      42.2
      95.0      14.3
      96.0      94.9
      97.0       9.8
      98.0       1.0
     108.0       1.8
     111.0       1.2
     112.0      10.8
     113.0       4.2
     122.0       8.5
     123.0       1.5
     124.0      27.3
     125.0       2.5
     138.0       2.6
     140.0     100.0
     141.0       8.1
     152.0       5.8
     154.0      24.4
     155.0      82.2
     156.0       7.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₁₃ N O₂	0.041 g : 0.5 ml DMSO-d₆
methyl 1-methyl-1,2,5,6-tetrahydronicotinate hydrobromide

    Assign.     Shift(ppm)

      A            10.1
      B             7.080
      C             3.94
      D             3.737
      E             3.36
      F             2.904
      G             2.63

     Hz     ppm     Int.

   4050.29  10.135     23
   2834.47   7.093     42
   2832.18   7.087     58
   2830.51   7.083     87
   2828.67   7.078     58
   2826.39   7.073     43
   1574.10   3.939     28
   1493.68   3.738   1000
   1161.04   2.906    744
   1049.65   2.627     67

in DMSO-d6

in D2O