126-07-8

(+)-灰黄霉素(126-07-8)核磁图(¹³CNMR)

分子式:C17H17ClO6

分子量: 352.77

InChI:InChI=1/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/s3

InChIKey: DDUHZTYCFQRHIY-ONINOZFXNA-N

Smiles:O=C1C2C(=CC(OC)=C(Cl)C=2O[C@@]21[C@@H](CC(=O)C=C2OC)C)OC |&1:12,13,r|

Mass

MS-IW-1186          
(+)-griseofulvin
C17H17ClO6          (Mass of molecular ion:    352)

   Source Temperature: 220 °C
   Sample Temperature: 200 °C
   Direct, 75 eV

      15.0       4.2
      27.0       4.0
      28.0       1.1
      29.0       1.0
      39.0       7.6
      40.0       1.7
      41.0      10.0
      42.0       1.4
      43.0       3.6
      50.0       1.9
      51.0       4.7
      52.0       3.3
      53.0      10.6
      55.0       4.8
      59.0       7.4
      61.0       1.3
      62.0       2.2
      63.0       3.6
      64.0       1.7
      65.0       7.0
      66.0       4.8
      67.0       5.6
      68.0       1.2
      69.0      31.1
      70.0       1.3
      72.0       1.1
      73.0       2.2
      74.0       1.6
      75.0       4.6
      76.0       1.1
      77.0       8.6
      78.0       2.3
      79.0       3.9
      80.0       2.1
      81.0       1.1
      83.0       1.9
      84.0       2.1
      85.0       1.8
      86.0       1.1
      87.0       1.9
      89.0       1.9
      90.0       1.5
      91.0       1.6
      93.0       2.6
      94.0       1.2
      95.0       8.0
      96.0       2.4
      97.0       4.7
      98.0       1.3
      99.0       3.3
     100.0       1.6
     101.0       1.5
     102.0       1.2
     103.0       3.3
     105.0       1.7
     106.0       1.1
     107.0       1.4
     108.0       1.1
     109.0       6.0
     110.0       5.2
     111.0       2.1
     112.0       2.1
     113.0       2.2
     115.0       2.4
     117.0       1.0
     121.0       1.7
     123.0      10.3
     124.0       1.9
     125.0       3.2
     126.0       3.7
     127.0       5.6
     128.0       1.3
     129.0       3.0
     131.0       1.1
     133.0       2.4
     135.0       2.6
     136.0       1.3
     137.0       3.8
     138.0      81.9
     139.0       9.3
     140.0      17.8
     141.0       6.1
     142.0       7.2
     143.0       3.4
     144.0       1.1
     145.0       1.6
     149.0       1.5
     150.0       1.1
     151.0       1.6
     152.0       3.6
     153.0       2.2
     155.0       3.3
     156.0       2.2
     157.0       2.3
     158.0       1.0
     159.0       1.5
     161.0       1.1
     163.0       1.2
     164.0       1.8
     165.0       3.9
     166.0       1.0
     167.0       1.9
     168.0       7.9
     169.0       4.2
     170.0       4.1
     171.0      13.7
     172.0       3.5
     173.0       4.8
     174.0       1.4
     176.0       1.6
     177.0       1.1
     178.0       1.1
     179.0       2.6
     180.0       1.6
     181.0       2.2
     182.0       1.0
     183.0       3.9
     184.0       2.7
     185.0       4.1
     186.0       3.3
     187.0       2.2
     188.0       2.5
     189.0       1.2
     190.0       1.1
     193.0       1.4
     194.0       1.1
     195.0       1.7
     196.0       1.3
     197.0       9.0
     198.0       2.2
     199.0       4.6
     200.0       4.8
     201.0      13.8
     202.0       3.1
     203.0       5.1
     204.0       1.0
     205.0       1.1
     207.0       1.5
     208.0       1.3
     209.0       2.8
     210.0       1.8
     211.0       3.4
     212.0       1.5
     213.0       2.9
     214.0      55.4
     215.0      56.5
     216.0      24.0
     217.0      19.3
     218.0       2.6
     219.0       1.1
     221.0       2.2
     222.0       2.4
     223.0       3.4
     224.0       2.6
     225.0       6.1
     226.0       2.0
     227.0       2.8
     228.0       2.5
     229.0       1.5
     230.0       1.1
     234.0       5.6
     235.0       3.1
     236.0       5.7
     237.0       8.6
     238.0       3.9
     239.0      11.1
     240.0       4.0
     241.0       4.4
     242.0       1.8
     243.0       1.4
     249.0       2.4
     250.0       3.9
     251.0       5.2
     252.0       8.1
     253.0      14.2
     254.0      23.8
     255.0      10.5
     256.0       8.1
     257.0       3.2
     258.0       1.4
     259.0       1.0
     263.0       1.8
     264.0       1.3
     265.0       2.7
     266.0       4.5
     267.0      11.9
     268.0       3.9
     269.0       9.4
     270.0       1.8
     271.0       3.3
     273.0       1.2
     276.0       1.7
     277.0       2.5
     278.0       1.8
     279.0       2.6
     280.0       2.1
     281.0       5.4
     282.0      14.5
     283.0       8.5
     284.0      30.4
     285.0       6.6
     286.0       9.7
     287.0       3.3
     291.0       1.5
     292.0       1.6
     293.0       4.9
     294.0       2.0
     295.0       8.5
     296.0       1.9
     297.0       2.6
     305.0       1.3
     306.0       1.7
     307.0       1.5
     308.0       1.2
     309.0       5.1
     310.0      87.2
     311.0      22.4
     312.0      30.8
     313.0       7.3
     314.0       1.1
     317.0       1.8
     318.0       2.0
     319.0       1.6
     320.0       1.1
     321.0      49.6
     322.0      10.7
     323.0      19.5
     324.0       5.2
     325.0       1.6
     335.0       3.1
     336.0       1.1
     337.0      13.2
     338.0       2.6
     339.0       4.3
     351.0       1.0
     352.0     100.0
     353.0      20.2
     354.0      34.7
     355.0       6.6
     356.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₇ H₁₇ Cl O₆	saturated in CDCl₃
(+)-griseofulvin

    Assign.     Shift(ppm)

      A             6.151
      B             5.542
      C     *1      4.041
      D     *1      3.988
      E     *1      3.623
      F     *2      3.025
      G             2.844
      J     *2      2.430
      K             0.964
     
     J(F,J)=16.6HZ
     J(F,G)=13.4HZ
     J(G,J)=4.6HZ

     Hz     ppm     Int.

   2458.37   6.152    314
   2215.09   5.543    284
   1615.23   4.042   1000
   1594.12   3.989   1000
   1448.00   3.624    967
   1225.59   3.067     59
   1212.16   3.034     81
   1208.98   3.026     68
   1195.56   2.992     94
   1148.68   2.875     33
   1144.04   2.863     37
   1141.97   2.858     40
   1137.33   2.846     44
   1135.38   2.841     35
   1130.62   2.830     34
    981.57   2.457     69
    976.93   2.445     70
    964.97   2.415     65
    960.33   2.403     60
    388.79   0.973    419
    382.08   0.957    423

in CDCl3