Molecular FormulaC7H7NO2
Molecular Weight137.13598
InChIInChI=1S/C7H7NO2/c8-2-3-1-4-6-7(10-6)5(3)9-4/h3-7H,1H2/t3-,4+,5-,6+,7-/m0/s1
InChIKey UEXXXELIOZRBTE-FHKSGDNWSA-N
SmilesO1[C@]2([H])[C@@]3([H])C([H])([H])[C@@]([H])(C#N)[C@@]([H])([C@]12[H])O3
Parameter ppm Hz
D(A) 3.46 D(B) 3.74 J(A,B) 3.2 D(C) 4.65 D(D) 4.70 D(E) 2.94 D(F) 2.26 D(G) 1.81 J(C,D) 0.00 J(C,E) 0.00 J(C,F) 1.7 J(C,G) 0.0 J(D,E) 4.9 J(D,F) 0.00 J(D,G) 0.00 J(E,F) 10.6 J(E,G) 4.4 J(F,G) -12.3 MARFISI,C. ET AL. ORG.MAGN.RESON. 17, 239 (1981)
(1β,2α,4α,5β,6α)-3,8-Dioxatricyclo[3.2.1.02,4]octane-6-carbonitrile(81763-38-4) 1H NMR Atlas of Related Products
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