87-00-3

HOMATROPINE(87-00-3) Raman

Molecular FormulaC16H21NO3

Molecular Weight275.34

InChIInChI=1/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?

InChIKey ZTVIKZXZYLEVOL-MCOXGKPRNA-N

Smiles[C@@H]1(OC(=O)C(O)C2C=CC=CC=2)C[C@@]2([H])N(C)[C@]([H])(CC2)C1 |&1:0,13,17,r|

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HOMATROPINE(87-00-3) Raman

    Assign.     Shift(ppm)

      A             7.40
      B             7.36
      C             7.320
      D             5.086
      E             4.996
      F             4.5
      G     *1      3.043
      J     *1      2.885
      K             2.171
      L     *2      2.13
      M     *2      2.017
      N     *3      1.87
      P     *3      1.73
      Q     *4      1.69
      R     *3      1.67
      S     *4      1.403
      T     *3      0.989

Spectral Code: 1H NMR : 400 MHz in CDCl3

HOMATROPINE(87-00-3) Raman

       ppm   Int.  Assign.

      172.71   502      1
      138.73   498      2
      128.58  1000      3
      128.43   498      4
      126.77   955      5
       73.38   517      6
       69.23   493      7
       59.52   512      8 *
       59.42   478      9 *
       40.05   343     10
       36.10   328     11 #
       35.96   338     12 #
       25.36   338     13 *1
       24.75   328     14 *1

Spectral Code: 13C NMR : in CDCl3