5325-20-2

(2H)1,4-苯并噻嗪-3(4H)-酮(5325-20-2)核磁图(¹³CNMR)

产品名称:(2H)1,4-苯并噻嗪-3(4H)-酮

CAS:5325-20-2

分子式:C8H7NOS

分子量: 165.21

InChI:InChI=1S/C8H7NOS/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)

InChIKey: GTFMIJNXNMDHAB-UHFFFAOYSA-N

Smiles:S1C2=CC=CC=C2NC(=O)C1

Mass

MS-NW-6249          
2H-1,4-benzothiazin-3(4H)-one
C8H7NOS             (Mass of molecular ion:    165)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      14.0       1.1
      17.0       1.6
      18.0       7.6
      27.0       1.0
      32.0       1.3
      37.0       1.5
      38.0       2.8
      39.0       5.9
      42.0       1.9
      43.0       1.1
      44.0       3.0
      45.0       7.9
      46.0       1.2
      47.0       1.0
      50.0       2.8
      51.0       4.3
      52.0       4.7
      53.0       1.0
      58.0       1.2
      61.0       1.0
      62.0       1.8
      63.0       5.5
      64.0       2.9
      65.0       5.3
      66.0       1.5
      67.5       1.3
      68.0       1.5
      68.5       6.1
      69.0       6.5
      70.0       4.8
      71.0       1.2
      74.0       1.0
      75.0       1.1
      76.0       1.5
      77.0       3.4
      78.0       3.2
      80.0       1.2
      82.0       1.3
      90.0       1.9
      91.0       1.5
      92.0       2.5
      93.0       1.2
      95.0       3.6
      96.0      14.1
      97.0       2.0
     104.0       1.9
     106.0       1.1
     108.0       1.7
     109.0       9.0
     110.0       2.4
     120.0      26.4
     121.0       3.5
     122.0       4.1
     123.0       3.5
     124.0       2.6
     132.0       4.4
     136.0      70.3
     137.0      10.4
     138.0       3.9
     150.0       2.7
     165.0     100.0
     166.0      10.5
     167.0       5.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₇ N O S	0.040 g : 0.5 ml DMSO-d₆
2H-1,4-benzothiazin-3(4H)-one

    Assign.     Shift(ppm)

      A            10.6
      B             7.312
      C             7.173
      D             6.98
      E             6.97
      F             3.459

     Hz     ppm     Int.

   4227.30  10.578    104
   2927.00   7.324    112
   2926.27   7.323    117
   2925.72   7.321    132
   2919.49   7.306    125
   2918.76   7.304    118
   2918.03   7.302    142
   2875.71   7.196     74
   2874.43   7.193     76
   2868.57   7.178    103
   2867.65   7.176    124
   2867.11   7.175    126
   2866.37   7.173    123
   2860.33   7.158    112
   2859.05   7.154    107
   2794.75   6.993    202
   2793.29   6.990    171
   2791.82   6.986     69
   2787.43   6.975    118
   2785.96   6.972    272
   2784.50   6.968    128
   2778.27   6.952     91
   2776.99   6.949     76
   1382.91   3.461   1000

in DMSO-d6