3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 0 0 0 0 0 0999 V2000
-1.4425 3.8203 -0.1067 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1604 0.4365 0.1057 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 -1.0529 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 -0.3391 0.0703 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 2.0113 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8486 1.2493 -0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7052 -0.9026 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1224 -0.8435 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6783 -1.5257 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 0.7107 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 -2.4287 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3503 0.0036 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1117 -3.3410 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 2.2018 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 -1.5229 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 1.2284 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5538 -1.8470 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7777 -0.2407 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1314 -0.3935 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6576 -1.6165 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1148 -2.5299 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2474 -0.9230 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2931 -2.6856 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 -2.6169 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2653 -0.7918 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7347 -3.1326 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7333 -3.2048 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 -4.3892 0.1671 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 10 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 10 1 0 0 0 0
4 12 2 0 0 0 0
5 10 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 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
4.3 InChlKey
MXWJVTOOROXGIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1=NC(=NC(=N1)Cl)NC(C)C
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
