1096-38-4

16-去氢黄体酮(1096-38-4)核磁图(¹³CNMR)

分子式:C21H28O2

分子量: 312.45

InChI:InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1

InChIKey: VRRHHTISESGZFN-RKFFNLMFSA-N

Smiles:C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)C(C(=O)C)=CC3)CC2

¹HNMR

¹³CNMR

IR1

    Assign.     Shift(ppm)

      A             6.711
      B             5.736
      C             2.44
      D             2.44
      E          2.48 to 2.30
      F     *1      2.34
      G             2.30
      J             2.266
      K     *1      2.079
      L             2.029
      M             1.881
      N             1.764
      P             1.704
      Q             1.618
      R             1.548
      S             1.429
      T             1.339
      U             1.219
      V             1.122
      W             1.004
      X             0.944
     
     ASSIGNED BY H-H AND C-H COSY.
     J(A,F)=3.4HZ
     J(A,K)=1.8HZ
     J(D,T)=-12.7HZ
     J(D,R)=4.4HZ
     J(D,Q)=2.4HZ
     J(F,K)=-17.1HZ
     J(F,S)=6.5HZ
     J(G,V)=4.4HZ
     J(K,S)=12.1HZ
     J(L,P)=-13.4HZ
     J(M,N)=3.7HZ
     J(N,S)=11.6HZ
     J(N,W)=10.8HZ
     J(Q,T)=5.0HZ
     J(Q,R)=-14.0HZ
     J(Q,W)=5.2HZ
     J(R,W)=12.4HZ
     J(R,T)=12.4HZ

Spectral Code: 1H NMR : 400 MHz in CDCl3

       ppm   Int.  Assign.

      199.34   572      1
      196.57   533      2
      170.80   695      3
      155.15   571      4
      144.01   846      5
      123.98   831      6
       55.70   886      7
       54.11   871      8
       46.08   754      9
       38.73   806     10
       35.56   790     11
       34.48   778     12
       33.94   886     13
       33.87  1000     14
       32.70   801     15
       32.10   780     16
       31.83   755     17
       27.08   667     18
       20.76   756     19
       17.21   671     20
       15.81   635     21
     
     ASSIGNED BY C-H COSY.

Spectral Code: 13C NMR : in CDCl3