500-38-9

去甲二氢愈创木酸(500-38-9)核磁图(¹³CNMR)

产品名称:去甲二氢愈创木酸

CAS:500-38-9

分子式:C18H22O4

分子量: 302.36

InChI:InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3

InChIKey: HCZKYJDFEPMADG-UHFFFAOYSA-N

Smiles:C(C1=CC=C(O)C(O)=C1)C(C)C(C)CC1=CC=C(O)C(O)=C1

Mass

MS-IW-0725          
4,4'-(2,3-dimethyltetramethylene)dipyrocatechol
C18H22O4            (Mass of molecular ion:    302)

   Source Temperature: 190 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      18.0       5.0
      41.0       1.3
      51.0       1.2
      69.0       1.9
      77.0       3.9
     105.0       1.7
     106.0       1.1
     110.0       1.0
     123.0     100.0
     124.0      39.4
     125.0       3.3
     137.0       7.5
     138.0       1.3
     151.0       4.2
     163.0       1.2
     178.0       2.6
     179.0       2.1
     302.0      30.2
     303.0       6.1
     316.0       1.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₈ H₂₂ O₄	0.034 g : 0.5 ml DMSO-d₆
4,4'-(2,3-dimethyltetramethylene)dipyrocatechol

    Assign.     Shift(ppm)

      A     *1      8.65
      B     *1      8.62
      C             6.629
      D             6.539
      E             6.399
      F     *2      2.577
      G     *2      2.105
      J             1.61
      K             0.753

     Hz     ppm     Int.

   3458.25   8.654    134
   3445.74   8.622    132
   2653.81   6.641    623
   2649.38   6.630     47
   2645.87   6.621    756
   2614.59   6.543    588
   2612.61   6.538    620
   2562.26   6.412    334
   2560.27   6.407    316
   2554.17   6.392    286
   2552.19   6.387    275
   1039.43   2.601    135
   1034.70   2.590    142
   1026.15   2.568    160
   1021.42   2.556    157
    852.51   2.134    136
    843.35   2.111    166
    839.23   2.100    143
    830.08   2.078    135
    653.84   1.637     74
    647.43   1.620    121
    644.53   1.613    113
    641.33   1.605    120
    635.07   1.590     72
    304.41   0.762   1000
    297.70   0.745    959

in DMSO-d6