西諾沙星(28657-80-9)質(zhì)譜(MS)

產(chǎn)品名稱:西諾沙星

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

¹HNMR

IR1

IR2

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

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

    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