6892-68-8

二硫代赤藓醇(6892-68-8)核磁图(¹HNMR)

产品名称:二硫代赤藓醇

CAS:6892-68-8

分子式:C4H10O2S2

分子量: 154.25

InChI:InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+

InChIKey: VHJLVAABSRFDPM-ZXZARUISNA-N

Smiles:C(S)[C@H](O)[C@H](O)CS |&1:2,4,r|

Mass

MS-NW-5079          
erythro-1,4-dimercapto-2,3-butanediol
C4H10O2S2           (Mass of molecular ion:    154)

   Source Temperature: 140 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      14.0       1.2
      15.0      10.9
      18.0       4.2
      19.0       3.7
      26.0       1.1
      27.0       9.7
      28.0       2.0
      29.0       7.3
      31.0       5.7
      32.0       1.3
      33.0       1.7
      34.0       2.8
      35.0       5.8
      39.0       2.7
      41.0       4.0
      42.0       5.6
      43.0      28.7
      44.0      74.7
      45.0      24.7
      46.0       8.1
      47.0      50.8
      48.0      12.5
      49.0       5.2
      50.0       1.0
      53.0       1.0
      54.0       2.6
      55.0       4.8
      57.0       9.2
      58.0       5.3
      59.0     100.0
      60.0      11.2
      61.0      29.6
      62.0       1.4
      63.0       3.3
      64.0       1.7
      69.0       1.0
      71.0       1.0
      73.0       8.5
      74.0       2.2
      75.0       1.6
      76.0      18.5
      77.0      89.8
      78.0       5.6
      79.0       5.2
      85.0       9.2
      86.0       6.3
      87.0       2.1
      88.0      16.1
      89.0      56.6
      90.0       3.5
      91.0       3.2
      92.0       3.5
      93.0       2.4
     101.0       1.1
     102.0      52.5
     103.0      52.3
     104.0       5.3
     105.0       2.9
     107.0       1.9
     108.0       3.6
     118.0       3.0
     120.0       4.6
     136.0       7.5
     152.0       4.1
     154.0       1.2

400 MHz in D2O

¹H NMR	399.65 MHz
C₄ H₁₀ O₂ S₂	0.035 g : 0.5 ml D₂O
erythro-1,4-dimercapto-2,3-butanediol

    Assign.     Shift(ppm)

      A             3.710
      B     *1      2.874
      C     *1      2.689
     
     THE SOLVENT PEAK SUPPRESSED.

     Hz     ppm     Int.

   1485.96   3.719    790
   1482.79   3.711    703
   1479.61   3.703    796
   1158.20   2.899    684
   1157.10   2.896    507
   1155.52   2.892    716
   1144.17   2.863   1000
   1143.07   2.861    709
   1141.48   2.857    955
   1082.89   2.710    687
   1081.05   2.705    382
   1079.35   2.701    314
   1077.51   2.697    348
   1075.56   2.692    686
   1068.73   2.675    510
   1066.89   2.670    271
   1065.19   2.666    216
   1063.35   2.661    243
   1061.52   2.657    469

in D2O