18968-05-3

1,3,4,6-四-氧-乙酰-Β-D-吡啶甘露糖(18968-05-3)红外图谱(IR2)

分子式:C14H20O10

分子量: 348.3

InChI:InChI=1/C14H20O10/c1-6(15)20-5-10-12(21-7(2)16)13(22-8(3)17)11(19)14(24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11+,12-,13-,14-/s3

InChIKey: SHBHJRVMGYVXKK-SVVSBURVNA-N

Smiles:[C@@H]1(OC(=O)C)[C@@H](COC(=O)C)O[C@@H](OC(=O)C)[C@@H](O)[C@H]1OC(=O)C |&1:0,5,12,17,19,r|

Mass

MS-IW-5664          
1,3,4,6-tetra-O-acetyl-beta-D-mannopyranose
C14H20O10           (Mass of molecular ion:    348)

   Source Temperature: 170 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      14.0       1.1
      15.0       4.5
      18.0       3.5
      27.0       1.1
      28.0       2.2
      29.0       1.9
      41.0       1.4
      42.0       5.6
      43.0     100.0
      44.0       5.1
      45.0       7.0
      53.0       1.0
      55.0       2.4
      57.0       1.2
      60.0       8.7
      61.0       3.6
      69.0       4.6
      70.0       2.9
      71.0       1.8
      73.0      13.4
      74.0       1.3
      80.0       2.0
      81.0       4.7
      84.0       1.3
      85.0       8.2
      86.0       4.4
      96.0       1.8
      97.0      13.3
      98.0      29.6
      99.0       4.3
     101.0       3.0
     102.0       6.4
     103.0      12.1
     109.0       2.7
     112.0       1.8
     113.0       3.6
     114.0       4.8
     115.0      38.1
     116.0       5.5
     126.0       6.8
     127.0       3.9
     128.0       1.1
     131.0       1.4
     139.0       2.6
     140.0       9.0
     141.0       1.5
     143.0       3.2
     144.0       3.6
     145.0       7.8
     155.0       1.3
     156.0       1.9
     157.0      22.0
     158.0       6.4
     168.0       1.7
     169.0       1.9
     182.0       1.0
     186.0       2.4
     187.0       2.3
     199.0       2.5
     200.0       7.5
     203.0       1.4
     215.0       2.3
     242.0       1.9
     245.0       1.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₄ H₂₀ O₁₀	0.042 g : 0.5 ml CDCl₃
1,3,4,6-tetra-O-acetyl-beta-D-mannopyranose

    Assign.     Shift(ppm)

      A             5.797
      B             5.391
      C             5.043
      D             4.303
      E             4.205
      F             4.135
      G             3.794
      J             2.60
      K     *1      2.181
      L     *1      2.116
      M     *1      2.090
      N     *1      2.055
     
     ASSIGNED BY C-H AND H-H COSY, AND ADDITION OF D2O.
     J(A,E)=1.1HZ
     J(E,C)=2.9HZ
     J(E,J)=3.0HZ
     J(B,C)=9.8HZ
     J(B,G)=9.9HZ
     J(D,F)=-12.5HZ
     J(D,G)=5.0HZ
     J(F,G)=2.3HZ

     Hz     ppm     Int.

   2317.26   5.799    200
   2316.16   5.796    203
   2164.67   5.417     63
   2154.91   5.392    138
   2145.02   5.368     75
   2021.73   5.059     84
   2018.80   5.052     82
   2011.96   5.035     72
   2008.91   5.027     73
   1729.49   4.328     55
   1724.49   4.316     59
   1717.04   4.297     78
   1712.04   4.284     79
   1683.72   4.213     45
   1680.79   4.206     78
   1677.98   4.199     47
   1658.94   4.151     75
   1656.62   4.146     80
   1646.48   4.120     56
   1644.17   4.115     55
   1524.78   3.816     37
   1522.34   3.810     43
   1519.78   3.803     42
   1517.46   3.797     36
   1514.89   3.791     38
   1512.57   3.785     43
   1509.89   3.779     40
   1507.57   3.773     33
   1039.67   2.602     55
   1036.38   2.594     47
    871.70   2.182    997
    845.70   2.117    996
    835.21   2.090    973
    821.41   2.056   1000

in CDCl3