1,3-二噻烷-2-甲酸乙酯(20462-00-4)核磁圖(¹HNMR)

產(chǎn)品名稱:1,3-二噻烷-2-甲酸乙酯

CAS:20462-00-4

分子式:C7H12O2S2

分子量: 192.3

InChI:InChI=1S/C7H12O2S2/c1-2-9-6(8)7-10-4-3-5-11-7/h7H,2-5H2,1H3

InChIKey: ANEDZEVDORCLPM-UHFFFAOYSA-N

Smiles:S1CCCSC1C(OCC)=O

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-6421          
ethyl 1,3-dithiane-2-carboxylate
C7H12O2S2           (Mass of molecular ion:    192)

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

      15.0       1.0
      27.0       5.5
      28.0       1.7
      29.0      10.7
      39.0       3.6
      41.0      10.7
      42.0       1.3
      43.0       1.0
      45.0      20.0
      46.0       5.9
      47.0       3.9
      59.0       3.0
      71.0       1.0
      73.0       4.9
      74.0       1.9
      75.0       6.6
      77.0       2.1
      85.0       4.2
      91.0       4.2
     119.0     100.0
     120.0       6.4
     121.0       9.1
     192.0      13.5
     193.0       1.4
     194.0       1.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₁₂ O₂ S₂	0.05 ml : 0.5 ml CDCl₃
ethyl 1,3-dithiane-2-carboxylate

    Assign.     Shift(ppm)

      A             4.233
      B             4.175
      C             3.401
      D             2.603
      E             2.133
      F             2.036
      G             1.312

     Hz     ppm     Int.

   1702.51   4.261    163
   1695.31   4.242    470
   1688.23   4.225    503
   1681.15   4.207    178
   1668.58   4.176    251
   1372.44   3.435     95
   1370.00   3.429     92
   1369.51   3.427     94
   1361.21   3.407    104
   1358.64   3.400    192
   1355.83   3.393    111
   1347.41   3.372    113
   1344.60   3.365    108
   1052.12   2.633     82
   1051.39   2.631     96
   1049.07   2.625     93
   1048.34   2.624    106
   1046.26   2.618     98
   1045.65   2.617    110
   1043.21   2.611     95
   1042.60   2.609    107
   1037.84   2.597     96
   1037.23   2.596     78
   1034.79   2.590    100
   1034.06   2.588     83
   1032.10   2.583    106
   1031.49   2.581     85
   1029.05   2.575     98
    862.30   2.158     34
    861.33   2.156     33
    856.81   2.144     31
    855.83   2.142     31
    854.00   2.137     41
    853.03   2.135     42
    851.20   2.130     50
    850.22   2.128     50
    848.27   2.123     64
    847.29   2.121     62
    845.46   2.116     49
    844.48   2.114     47
    842.53   2.109     34
    841.55   2.106     32
    833.25   2.085     30
    830.20   2.078     54
    822.02   2.057     49
    819.09   2.050    107
    816.04   2.042     70
    807.86   2.022     68
    804.93   2.015     71
    531.62   1.331    503
    524.54   1.313   1000
    517.46   1.295    505

in CDCl3