137-08-6

D-泛酸钙(137-08-6)核磁图(¹HNMR)

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

¹H NMR	399.65 MHz
C₁₈ H₃₂ Ca N₂ O₁₀	0.038 g : 0.5 ml D₂O
calcium pantothenate

    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

¹H NMR	89.56 MHz
C₁₈ H₃₂ Ca N₂ O₁₀	0.039 g : 0.5 ml D₂O
calcium pantothenate

    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