3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
-0.3019 -1.1997 0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3021 1.1999 0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3089 -0.0001 -0.2108 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 0.0004 0.8478 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 -2.3450 -0.2026 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2785 2.3445 -0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8801 0.0001 0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3325 -0.0004 -1.4577 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2804 0.0003 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5965 -1.1221 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5967 1.1221 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 -0.0001 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 -2.3356 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 -3.2153 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7829 3.2150 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2546 2.3349 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1911 0.0005 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 0.0000 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1115 -0.0006 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4010 -0.0004 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 11 2 0 0 0 0
3 10 2 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 12 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4,6-diamino-1,3,5-triazin-2-yl)guanidine
4.2 InChl
InChI=1S/C4H8N8/c5-1(6)9-4-11-2(7)10-3(8)12-4/h(H8,5,6,7,8,9,10,11,12)
4.3 InChlKey
QLVPICNVQBBOQP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1(=NC(=NC(=N1)N=C(N)N)N)N
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病