262-20-4

吩惡噻(262-20-4)核磁圖(¹³CNMR)

產品名稱:吩惡噻

CAS:262-20-4

分子式:C12H8OS

分子量: 200.26

InChI:InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H

InChIKey: GJSGGHOYGKMUPT-UHFFFAOYSA-N

Smiles:C1=C2C(OC3=C(S2)C=CC=C3)=CC=C1

Mass

MS-IW-1066          
phenoxathiin
C12H8OS             (Mass of molecular ion:    200)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      28.0       1.1
      51.0       1.0
      63.0       1.7
      64.0       1.1
      69.0       3.0
      70.0       1.3
      77.0       1.1
      85.0       2.6
      85.5       2.1
      86.0       1.2
      87.0       1.5
      95.0       1.0
     100.0       6.1
     102.0       1.3
     126.0       1.0
     127.0       4.7
     128.0       2.3
     139.0       6.5
     140.0       1.3
     145.0       1.2
     146.0       1.1
     155.0       1.9
     156.0       1.2
     168.0      33.1
     169.0       5.1
     170.0       2.4
     171.0      23.7
     172.0      11.1
     173.0       2.3
     199.0       4.2
     200.0     100.0
     201.0      14.1
     202.0       5.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₈ O S	0.041 g : 0.5 ml CDCl₃
phenoxathiin

    Assign.     Shift(ppm)

      A             7.10
      B             7.07
      C             6.99
      D             6.98
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   2847.41   7.125    221
   2845.95   7.122    254
   2842.16   7.112     74
   2839.72   7.106    514
   2838.62   7.103    432
   2837.77   7.101    418
   2831.54   7.086    606
   2830.44   7.083    673
   2829.59   7.081    587
   2825.56   7.071    171
   2823.12   7.064    771
   2821.78   7.061    574
   2796.75   6.998    889
   2795.90   6.996   1000
   2794.56   6.993    618
   2789.67   6.981    634
   2788.21   6.977    691
   2786.62   6.973    487
   2782.71   6.963    270
   2781.49   6.960    208

in CDCl3