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5-23-06-00185 (Beilstein Handbook Reference)(6850-22-2) 1H NMR
Product Name5-23-06-00185 (Beilstein Handbook Reference)
CAS6850-22-2
Molecular FormulaC8H7N3O2
Molecular Weight177.16
InChIInChI=1S/C8H7N3O2/c1-10-5-6-2-3-7(11(12)13)4-8(6)9-10/h2-5H,1H3
InChIKey RJFYXEGJMSZKIR-UHFFFAOYSA-N
SmilesN1=C2C(C=CC([N+]([O-])=O)=C2)=CN1C
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Parameter ppm Hz
D(A) 8.04 D(B) 7.75 D(C) 7.90 D(D) 8.67 D(E) 4.30 J(A,B) 0.0 J(A,C) 0.0 J(A,D) 0.0 J(A,E) 0.5 J(B,C) 9.0 J(B,D) 1.0 J(B,E) 0.0 J(C,D) 1.8 J(C,E) 0.0 J(D,E) 0.0 ELGUERO,J. ET AL. BULL.SOC.CHIM.FR. 1966, 2075Spectral Code: 1H NMR : parameter in CDCl3