16-Dehydroprogesterone(1096-38-4) 13C NMR
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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![](https://www.chemicalbook.com/Spectrum/1096-38-4_1HNMR_0.jpg)
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
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![](https://www.chemicalbook.com/Spectrum/1096-38-4_13CNMR_0.jpg)
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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![](https://www.chemicalbook.com/Spectrum/1096-38-4_IR1_0.jpg)
Spectral Code: IR : nujol mull