3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-4.3664 -0.0008 -2.7269 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4694 0.0773 2.7320 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 1.9988 -0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 0.0284 0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 -0.7682 0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8557 1.4742 -0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 0.6596 -0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7653 -0.2921 -0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4535 2.0332 -0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7695 0.5141 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5810 0.1507 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2992 -0.3754 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5203 -0.0255 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0527 -0.5939 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2897 0.7638 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5271 1.8831 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8355 -1.7303 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1987 -1.5165 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 2.3082 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0849 -0.4189 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1305 -0.3840 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2596 -1.1712 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3052 -1.1361 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8959 0.7362 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8696 -1.5299 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1265 -2.6847 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 -1.4477 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1860 -0.9860 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 -1.7376 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2868 2.6495 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 -2.7291 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0354 3.3654 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7127 -1.4863 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7934 -1.4243 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7841 -2.1158 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9686 -3.2851 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1714 -2.3575 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9623 -3.3126 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4582 2.1421 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8413 2.8372 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 28 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 11 2 0 0 0 0
6 19 1 0 0 0 0
7 14 2 0 0 0 0
7 24 1 0 0 0 0
8 18 1 0 0 0 0
8 24 2 0 0 0 0
9 24 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 26 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 25 2 0 0 0 0
22 33 1 0 0 0 0
23 25 1 0 0 0 0
23 34 1 0 0 0 0
25 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(2-amino-6-methylpyrimidin-4-yl)amino]pyridin-4-yl]-2,6-dichlorobenzamide
4.2 InChl
InChI=1S/C17H14Cl2N6O/c1-9-7-14(25-17(20)22-9)24-13-8-10(5-6-21-13)23-16(26)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H4,20,21,22,23,24,25,26)
4.3 InChlKey
LNGDQKGREFSTHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NC(=N1)N)NC2=NC=CC(=C2)NC(=O)C3=C(C=CC=C3Cl)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
