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53746-45-5

非诺洛芬钙(53746-45-5)红外图谱(IR2)

产品名称:非诺洛芬钙

CAS:53746-45-5

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

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

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KBr disc

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nujol mull

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