52387-14-1

异戊酰紫草素(52387-14-1)核磁图(¹HNMR)

分子式:C21H24O6

分子量: 372.41

InChI:InChI=1S/C21H24O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,10,12,17,22-23H,8-9H2,1-4H3/t17-/m1/s1

InChIKey: UTOUNDHZJFIVPK-QGZVFWFLSA-N

Smiles:C(O[C@@H](C1=CC(=O)C2=C(C1=O)C(O)=CC=C2O)C/C=C(/C)\C)(=O)CC(C)C

¹HNMR

IR1

IR2

Mass

MS-IW-3619          
(R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthyl)-4-methyl-3-pentenyl isovalerate
C21H24O6            (Mass of molecular ion:    372)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       3.3
      27.0       4.8
      28.0       1.5
      29.0       8.0
      39.0       5.8
      41.0      27.4
      42.0       3.1
      43.0      14.4
      45.0       3.9
      51.0       2.7
      52.0       2.0
      53.0       3.2
      55.0       3.9
      56.0       1.3
      57.0      59.9
      58.0       2.8
      59.0       1.2
      60.0      25.1
      61.0       1.9
      63.0       1.7
      65.0       2.0
      67.0       1.1
      69.0      16.3
      70.0       1.1
      76.0       1.0
      77.0       3.3
      78.0       1.3
      79.0       2.1
      80.0       1.2
      81.0       1.0
      85.0     100.0
      86.0       6.4
      87.0       5.5
      89.0       1.5
      91.0       4.9
      92.0       2.9
      93.0       1.2
     102.0       1.0
     103.0       1.0
     105.0       1.4
     107.0       1.7
     108.0       4.2
     115.0       2.2
     119.0       1.2
     121.0       1.9
     127.0       1.2
     128.0       1.3
     134.0       1.2
     135.0       2.1
     136.0       2.7
     137.0       3.8
     152.0       1.3
     153.0       1.1
     163.0       1.1
     165.0       1.7
     171.0       1.1
     175.0       1.2
     178.0       1.1
     181.0       1.2
     187.0       1.3
     189.0       2.0
     190.0       2.8
     191.0       3.5
     197.0       1.0
     199.0       1.3
     204.0       4.5
     213.0       1.1
     215.0       2.8
     216.0       3.0
     217.0       1.0
     218.0       1.9
     219.0       5.6
     220.0      18.1
     221.0       2.4
     224.0       1.0
     225.0       1.2
     227.0       5.4
     228.0       5.4
     229.0       7.7
     230.0       1.4
     237.0       4.0
     239.0       1.3
     241.0       3.2
     242.0       1.6
     251.0       1.5
     252.0       5.1
     253.0       4.2
     254.0       5.2
     255.0      36.3
     256.0       6.5
     257.0       1.2
     268.0       2.2
     269.0       2.9
     270.0      98.0
     271.0      22.9
     272.0       9.7
     273.0       1.5
     288.0       3.0
     372.0       1.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₁ H₂₄ O₆	52 mg : 0.5 ml CDCl₃
(R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthyl)-4-methyl-3-pentenyl isovalerate

    Assign.     Shift(ppm)

      A     *1     12.6
      B     *1     12.4
      C             7.170
      D             6.990
      E             6.046
      F             5.132
      G     *2      2.618
      J     *2      2.472
      K             2.28
      L             2.139
      M     *3      1.688
      N     *3      1.587
      P             0.98

     Hz     ppm     Int.

   5026.09  12.577    501
   4959.96  12.411    580
   2865.82   7.171   1000
   2794.39   6.993    295
   2793.29   6.990    280
   2422.93   6.063     57
   2421.83   6.060     57
   2418.53   6.052     68
   2417.43   6.049     67
   2415.42   6.044     72
   2414.32   6.042     66
   2411.02   6.033     58
   2409.92   6.031     52
   2051.46   5.134     61
   1039.65   2.602     38
    993.86   2.487     51
    986.35   2.469     42
    916.93   2.295    173
    913.08   2.285    197
    909.24   2.276    238
    906.31   2.268    211
    867.48   2.171     38
    860.70   2.154     63
    854.11   2.138     69
    847.33   2.121     51
    846.78   2.119     48
    675.15   1.690    454
    674.24   1.688    438
    634.49   1.588    511
    396.19   0.992    690
    394.54   0.988    655
    389.59   0.975    665
    387.95   0.971    629

KBr disc