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16-去氢黄体酮(1096-38-4)核磁图(1HNMR)

产品名称:16-去氢黄体酮

CAS:1096-38-4

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


  •        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


  •     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

  • Spectral Code: IR : nujol mull

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