3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-1.8404 3.7921 0.0336 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8495 0.5028 0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 -0.3299 0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5382 -1.1013 -0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 2.0320 0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1694 1.2114 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 -0.8089 0.2437 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9391 -0.7422 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2735 -1.4504 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1689 -0.1072 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4584 0.7473 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6362 -0.0210 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1320 -2.5023 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3150 -3.4102 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 2.1880 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 -1.4440 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3621 -1.7541 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4943 -0.1659 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7323 -2.4445 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 -0.8423 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2161 -1.5682 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 1.3218 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8608 0.9425 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2329 -0.1440 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 -0.6421 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4648 -2.6809 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 -2.7292 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5204 -0.8622 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9943 -3.2674 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8866 -3.2218 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9998 -4.4583 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 11 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 11 2 0 0 0 0
5 15 1 0 0 0 0
6 12 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-butan-2-yl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
4.3 InChlKey
BZRUVKZGXNSXMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)NC1=NC(=NC(=N1)NCC)Cl
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
