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28657-80-9

西诺沙星(28657-80-9)核磁图(1HNMR)

产品名称:西诺沙星

CAS:28657-80-9

分子式:C12H10N2O5

分子量: 262.22

InChI:InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)

InChIKey: VDUWPHTZYNWKRN-UHFFFAOYSA-N

Smiles:N1(CC)C2C(=CC3OCOC=3C=2)C(=O)C(C(O)=O)=N1

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    Mass

    MS-IW-3768          
    1-ethyl-6,7-methylenedioxy-4-oxo-1,4-dihydro-3-cinnolinecarboxylic acid
    C12H10N2O5          (Mass of molecular ion:    262)
    

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

          17.0       1.1
          18.0       4.9
          27.0       5.8
          28.0       4.0
          29.0       6.6
          38.0       1.1
          39.0       4.6
          41.0       1.0
          42.0       1.6
          44.0       5.7
          45.0       1.4
          50.0       5.7
          51.0       4.8
          52.0       6.9
          53.0       9.7
          54.0       2.9
          55.0       3.2
          61.0       2.2
          62.0       5.2
          63.0       6.4
          64.0       3.1
          65.0       4.4
          66.0       1.4
          67.0       1.4
          68.0       3.8
          69.0       2.5
          74.0       2.0
          75.0       3.0
          76.0       7.7
          77.0       8.8
          78.0       5.8
          79.0       2.9
          80.0       1.9
          87.5       2.3
          88.0       2.8
          89.0       1.2
          90.0       5.6
          91.0       2.1
          92.0       1.8
          93.0       1.0
         102.0       2.2
         103.0       2.4
         104.0       8.8
         105.0       5.6
         106.0       2.9
         117.0       1.6
         118.0       2.8
         119.0       2.3
         120.0       5.3
         121.0       2.6
         131.0       3.1
         132.0       5.5
         133.0       2.4
         134.0       5.2
         135.0       3.9
         136.0       1.1
         146.0       1.6
         147.0       2.1
         148.0       8.4
         149.0       4.0
         160.0       2.0
         161.0       4.0
         162.0      23.5
         163.0      20.4
         164.0       2.5
         171.0       5.6
         172.0       1.0
         173.0       1.5
         174.0       2.2
         175.0       3.5
         176.0      26.8
         177.0       3.3
         188.0       1.2
         189.0       6.6
         190.0     100.0
         191.0      12.9
         192.0       1.7
         201.0       1.2
         203.0       5.2
         211.0       1.2
         217.0       2.0
         218.0      29.6
         219.0       4.1
         262.0      31.6
         263.0       4.6
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C12 H10 N2 O5 saturated in DMSO-d6
    1-ethyl-6,7-methylenedioxy-4-oxo-1,4-dihydro-3-cinnolinecarboxylic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 15.30 B 7.795 C 7.573 D 6.371 E 4.693 F 1.443 ASSIGNED BY C-H COSY.

         Hz     ppm     Int.
    

       3115.48   7.796    499
       3026.86   7.574    635
       3025.15   7.570     28
       2546.39   6.372   1000
       2542.72   6.363     25
       1886.72   4.721     76
       1879.64   4.704    252
       1875.98   4.695     25
       1872.31   4.685    258
       1865.23   4.668     82
        584.23   1.462    295
        576.90   1.444    776
        572.75   1.434     34
        569.82   1.426    307
    

KBr disc

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nujol mull

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