16-Dehydroprogesterone(1096-38-4) IR1
Product Name16-Dehydroprogesterone
CAS1096-38-4
Molecular FormulaC21H28O2
Molecular Weight312.45
InChIInChI=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
SmilesC1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)C(C(=O)C)=CC3)CC2
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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)=12.4HZSpectral Code: 1H NMR : 400 MHz in CDCl3
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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
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Spectral Code: IR : nujol mull
