H and C NMR chemical shifts of 2--alkylamino-naphthalene-1,4-diones.

H as well as C chemical shifts of 32 compounds of C (3) substituted 2-(-alkylamino)-3R-naphthalene-1,4-dione (where -alkyl: methyl, to octyl, R = H, Cl, Br, and CH) are investigated through H, C, DEPT, gDQCOSY, and gHSQCAD NMR experiments and M06-2X/6-311++G (d,p) density functional theory are discussed. Single crystal X-ray structure of Br-3, as well as 18 different derivatives of naphthalene-1,4-diones, are revealed for its inter and intra-molecular hydrogen bonding interactions.