53746-45-5

非诺洛芬钙(53746-45-5)红外图谱(IR2)

分子式:C30H30CaO8

分子量: 558.63

InChI:InChI=1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2

InChIKey: LZPBLUATTGKZBH-UHFFFAOYSA-L

Smiles:C1(=CC=CC(OC2C=CC=CC=2)=C1)C(C)C(=O)O[Ca]OC(=O)C(C)C1=CC=CC(OC2C=CC=CC=2)=C1.O.O

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₃₀ H₂₆ Ca O₆	0.038 g : 0.5 ml DMSO-d₆
calcium (+-)-2-(m-phenoxyphenyl)propionate

    Assign.     Shift(ppm)

      A             7.337
      B             7.181
      C             7.09
      D             7.08
      E             7.022
      F             6.956
      G             6.723
      J             3.425
      K             1.260

     Hz     ppm     Int.

   2942.99   7.364     64
   2940.67   7.359    361
   2939.94   7.357    170
   2938.60   7.353    155
   2936.89   7.349     39
   2935.79   7.346     87
   2934.20   7.342    208
   2933.35   7.340    532
   2932.01   7.337    484
   2929.81   7.331     89
   2926.64   7.324    178
   2925.54   7.321    202
   2924.68   7.319    483
   2922.24   7.312     66
   2878.66   7.203    174
   2870.85   7.184    400
   2863.04   7.164    285
   2839.48   7.105    294
   2838.87   7.104    322
   2837.77   7.101    389
   2836.67   7.098    187
   2832.89   7.089    142
   2831.79   7.086    317
   2831.30   7.085    301
   2830.44   7.083    491
   2829.59   7.081    223
   2828.98   7.079    163
   2824.10   7.067    111
   2823.00   7.064    201
   2821.90   7.061    112
   2808.72   7.028    242
   2806.64   7.023    304
   2804.57   7.018    222
   2786.74   6.973     98
   2786.01   6.972    110
   2784.67   6.968    528
   2783.57   6.966    656
   2782.84   6.964    329
   2781.37   6.960    174
   2777.95   6.951    177
   2776.98   6.949    300
   2776.00   6.947    556
   2774.90   6.944    483
   2772.34   6.937     58
   2692.63   6.738    173
   2691.53   6.735    187
   2690.19   6.732    173
   2689.09   6.729    168
   2684.57   6.718    163
   2683.59   6.715    165
   2682.13   6.712    167
   2681.03   6.709    149
   1379.64   3.453     63
   1372.56   3.435    218
   1365.48   3.417    221
   1358.15   3.399     61
    507.20   1.270   1000
    500.00   1.252    978

in DMSO-d6