Product Name3-Acetyl-9-bromophenanthrene
Molecular FormulaC16H11BrO
Molecular Weight299.16194
InChIInChI=1S/C16H11BrO/c1-10(18)11-6-7-12-9-16(17)14-5-3-2-4-13(14)15(12)8-11/h2-9H,1H3
InChIKey PODNEAAXQLNICQ-UHFFFAOYSA-N
SmilesC1C2C(=C3C(=C(Br)C=2)C=CC=C3)C=C(C(C)=O)C=1
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Parameter ppm Hz
D(A) 7.75 D(B) 8.025 D(C) 9.10 J(A,B) 8.5 J(A,C) 0.3 J(B,C) 1.9 D(D) 8.655 D(E) 7.695 D(F) 7.665 D(G) 8.305 J(D,E) 8.5 J(D,F) 1.0 J(D,G) 0.5 J(E,F) 7.0 J(E,G) 1.25 J(F,G) 8.45 D(J) 8.005 D(K) 2.685 BARTLE,K.D. & SMITH,J.A.S. SPECTROCHIM.ACTA 23A, 1689 (1967)Spectral Code: 1H NMR : parameter in CS2