3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-0.5206 3.8205 -0.3822 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7790 -0.9492 -0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -0.4230 0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 0.1661 0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1448 1.3009 -0.1824 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 1.8714 -0.1126 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4631 -2.3640 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 -0.5655 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 0.0115 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0641 -2.9808 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7163 -0.0985 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4227 0.5568 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 -1.1970 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 2.1691 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 -1.3185 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 -2.5155 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3339 -2.9051 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3277 0.2134 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7822 -1.4183 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 -2.8650 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1611 -2.5165 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 -4.0503 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 -0.8813 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1881 0.7896 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7788 0.1514 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 -1.6188 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 -1.7963 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4649 0.9080 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 -0.9291 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0994 -0.7535 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9879 -2.3660 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 9 1 0 0 0 0
3 12 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 9 2 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 14 2 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)
4.3 InChlKey
HFBWPRKWDIRYNX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1=NC(=NC(=N1)Cl)N(CC)CC
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
