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137-08-6

D-泛酸钙(137-08-6)核磁图(1HNMR)

产品名称:D-泛酸钙

CAS:137-08-6

分子式:C9H17NO5.1/2Ca

分子量: 476.53

InChI:InChI=1/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/s3

InChIKey: FAPWYRCQGJNNSJ-NHXBQQRFNA-L

Smiles:C(=O)(NCCC(=O)O[Ca]OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)[C@H](O)C(C)(C)CO |&1:17,24,r|

400 MHz in D2O

90 MHz in D2O

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    1H NMR 399.65 MHz
    C18 H32 Ca N2 O10 0.038 g : 0.5 ml D2O
    calcium pantothenate
    ChemicalStructure
        Assign.     Shift(ppm)
    B 3.993 C *1 3.513 D 3.451 E *1 3.404 F 2.426 G *2 0.936 J *2 0.901 THE SOLVENT SIGNAL REMOVED. J(C,E)=-11.2HZ

         Hz     ppm     Int.
    

       1595.83   3.994    403
       1411.01   3.531    147
       1399.78   3.503    232
       1386.11   3.469    153
       1379.27   3.452    323
       1372.44   3.435    164
       1367.55   3.422     27
       1364.75   3.415    239
       1353.52   3.387    153
        976.44   2.444    179
        969.60   2.427    361
        962.65   2.409    163
        385.62   0.965     24
        385.13   0.964     23
        384.77   0.963     22
        383.30   0.960     24
        380.62   0.953     32
        374.27   0.937    972
        367.55   0.920     38
        360.11   0.902   1000
    

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    1H NMR 89.56 MHz
    C18 H32 Ca N2 O10 0.039 g : 0.5 ml D2O
    calcium pantothenate
    ChemicalStructure
        Assign.     Shift(ppm)
    B 3.990 C *1 3.49 D 3.45 E *1 3.42 F 2.422 G *2 0.935 J *2 0.904 THE SOLVENT SIGNAL REMOVED.

         Hz     ppm     Int.
    

        357.44   3.992    447
        322.56   3.602     54
        316.00   3.529    118
        314.13   3.508     39
        313.75   3.504     40
        311.31   3.476    340
        308.94   3.450    368
        307.94   3.439    421
        304.75   3.403     41
        302.44   3.377    160
        296.63   3.313     58
        223.56   2.497    172
        217.00   2.423    331
        213.94   2.389     27
        210.00   2.345    123
         83.81   0.936    934
         81.00   0.905   1000
         76.75   0.857     41
         75.81   0.847     29
    

in D2O

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KBr disc

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nujol mull

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4880 A,200 M,powder

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