Boyd Maruta, Hay Michael P, Boyd Peter D W
Auckland Cancer Society Research Centre, Faculty of Medical and Health Sciences, The University of Auckland, Private Bag 92019, Auckland, New Zealand.
Magn Reson Chem. 2006 Oct;44(10):948-54. doi: 10.1002/mrc.1886.
1H, 13C and 15N NMR measurements (1D and 2D including 1H--15N gs-HMBC) have been carried out on 3-amino-1, 2,4-benzotriazine and a series of N-oxides and complete assignments established. N-Oxidation at any position resulted in large upfield shifts of the corresponding N-1 and N-2 resonances and downfield shifts for N-4 with the exception of the 3-amino-1,2,4-benzotriazine 1-oxide in which a small upfield shift of N-4 was observed. Density functional GIAO calculations of the 15N and 13C chemical shifts [B3LYP/6-31G(d)//B3LYP/6-311+G(2d,p)] gave good agreement with experimental values confirming the assignments. The combination of 13C and 15N NMR provides an unambiguous method for assigning the 1H and 13C resonances of N-oxides of 1,2,4-benzotriazines.
已对3-氨基-1,2,4-苯并三嗪及其一系列氮氧化物进行了1H、13C和15N核磁共振测量（一维和二维，包括1H-15N gs-HMBC），并完成了全归属。在任何位置进行氮氧化都会导致相应的N-1和N-2共振大幅向高场位移，N-4向低场位移，但3-氨基-1,2,4-苯并三嗪1-氧化物除外，其中观察到N-4有小幅度的高场位移。通过密度泛函GIAO计算15N和13C化学位移[B3LYP/6-31G(d)//B3LYP/6-311+G(2d,p)]，计算结果与实验值吻合良好，证实了归属的正确性。13C和15N核磁共振相结合，为确定1,2,4-苯并三嗪氮氧化物的1H和13C共振提供了一种明确的方法。
