Abstract1,2,4-Benzotriazine 1,4-di-N-oxides are potent antitumor drug candidates that undergo in vivo bioreduction leading to selective DNA damage in the low oxygen (hypoxic) cells found in tumors. Tirapazamine (TPZ) is the lead compound in this family. Here we report on the synthesis, crystal structure, and conformational analysis of a new analog, 3-cyclopropyl-1,2,4-benzotriazine 1,4-di-N-oxide (3). Compound 3 (C10H10N3O2) crystallized in the monoclinic space group C2/c. Unit cell parameters for 3: a = 16.6306 (12), b = 7.799 (5), c = 16.0113 (11) Å, α = 90, β = 119.0440 (10), γ = 90, and z = 8.Graphical Abstract1,2,4-Benzotriazine 1,4-di-N-oxides are antitumor drug candidates that undergo in vivo bioreduction to yield DNA-damaging radical intermediates in hypoxic tumor cells. Here we report on the synthesis, crystal structure, and conformational analysis of a new analog, 3-cyclopropyl-1,2,4-benzotriazine 1,4-di-N-oxide (3).

中文翻译：

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3-环丙基-1,2,4-苯并三嗪1,4-二-N-氧化物的合成、晶体结构和旋转能量分布

摘要 1,2,4-苯并三嗪 1,4-二-N-氧化物是有效的抗肿瘤候选药物，可在体内进行生物还原，导致肿瘤中低氧（缺氧）细胞中的选择性 DNA 损伤。替拉扎明 (TPZ) 是该家族中的先导化合物。在这里，我们报告了一种新类似物 3-环丙基-1,2,4-苯并三嗪 1,4-二-N-氧化物 (3) 的合成、晶体结构和构象分析。化合物 3 (C10H10N3O2) 在单斜空间群 C2/c 中结晶。3 的晶胞参数：a = 16.6306 (12), b = 7.799 (5), c = 16.0113 (11) Å, α = 90, β = 119.0440 (10), γ = 90, and z = 8.Graphical Abstract1 ,2,4-Benzotriazine 1,4-di-N-oxides 是一种抗肿瘤药物候选物，可在体内进行生物还原，在缺氧肿瘤细胞中产生破坏 DNA 的自由基中间体。在这里，我们报告了合成、晶体结构、