5344-58-1

[1R-(endo,anti)]-3-bromo-2-oxobornane-8-sulphonic acid (5344-58-1)核磁图(¹³CNMR)

产品名称:[1R-(endo,anti)]-3-bromo-2-oxobornane-8-sulphonic acid

分子式:C10H15BrO4S

分子量: 311.19

InChI:InChI=1S/C10H15BrO4S/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15/h6-7H,3-5H2,1-2H3,(H,13,14,15)/t6-,7+,9+,10-/m1/s1

InChIKey: MFEDKMBNKNOUPA-GOZTYBTRSA-N

Smiles:[C@@]12([H])[C@@](C)(CS(O)(=O)=O)[C@@](C)(CC1)C(=O)[C@H]2Br

Mass

MS-NW-7371          
3-bromo-(+)-camphor-8-sulfonic acid
C10H15BrO4S         (Mass of molecular ion:    310)

   Source Temperature: 180 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      15.0       1.5
      18.0       3.5
      26.0       2.0
      27.0      22.3
      28.0       3.8
      29.0      12.9
      38.0       2.7
      39.0      45.7
      40.0      12.3
      41.0      56.9
      42.0       3.5
      43.0      12.1
      48.0       2.3
      50.0       3.3
      51.0      11.5
      52.0       6.4
      53.0      25.5
      54.0       5.6
      55.0      19.2
      56.0       1.8
      57.0       1.4
      58.0       1.1
      59.0       1.1
      63.0       3.6
      64.0       2.0
      65.0      14.3
      66.0       5.5
      67.0      20.9
      68.0      36.0
      69.0      22.5
      70.0       1.3
      77.0      21.6
      78.0       5.8
      79.0      33.8
      80.0       9.9
      81.0      44.3
      82.0       9.5
      83.0       2.3
      91.0      24.1
      92.0       5.0
      93.0      38.4
      94.0       9.1
      95.0       7.0
      96.0       1.7
      97.0       1.0
      99.0       6.7
     103.0       2.0
     104.0       1.0
     105.0      15.5
     106.0       6.7
     107.0      28.0
     108.0       4.6
     109.0       3.1
     119.0       4.0
     120.0       3.2
     121.0     100.0
     122.0      12.9
     123.0       2.2
     131.0       2.7
     135.0       8.8
     136.0       1.6
     148.0       1.2
     149.0      24.6
     150.0       4.3
     151.0       1.7
     159.0       1.8
     161.0       1.3
     163.0       3.5
     167.0       4.7
     185.0       1.1
     187.0       1.5
     188.0       1.8
     200.0       5.1
     201.0       3.7
     202.0       6.0
     203.0      10.8
     204.0       1.2
     213.0       1.9
     231.0      11.9
     232.0       1.6
     310.0       3.5
     312.0       3.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₁₅ Br O₄ S	0.048 g : 0.5 ml DMSO-d₆
3-bromo-(+)-camphor-8-sulfonic acid

    Assign.     Shift(ppm)

      A             5.002
      B             2.979
      C     *1      2.95
      D     *1      2.52
      E             2.103
      F             1.867
      G             1.767
      J             1.200
      K             1.104
      L             0.842
     
     H2O SIGNAL REMOVED
     ASSIGNED BY C-H COSY
     SIGNAL D OVERLAPPED BY SOLVENT PEAKS

     Hz     ppm     Int.

   2001.83   5.009     78
   2000.73   5.007     80
   1997.07   4.998     79
   1995.97   4.995     75
   1194.82   2.990     56
   1190.67   2.980     93
   1185.06   2.966    104
   1170.29   2.929     91
   1015.50   2.541    206
   1013.67   2.537    100
   1011.84   2.532     64
   1009.89   2.527     30
   1001.46   2.506    133
    839.72   2.102     30
    755.62   1.891     30
    749.76   1.877     32
    746.22   1.868     50
    706.18   1.767     39
    484.25   1.212     30
    479.25   1.200     43
    441.28   1.105    694
    336.79   0.843   1000

in DMSO-d6

in D2O