3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
4.2801 0.8867 -2.5813 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.6314 4.2554 0.8848 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-9.4267 -0.8013 -0.5166 O 0 5 0 0 0 0 0 0 0 0 0 0
-9.4536 1.0563 0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6334 -0.4843 -0.7692 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5508 -1.9687 0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 0.2923 -0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 0.1430 -0.3297 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9662 -2.1799 -0.5006 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 -0.4066 1.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5289 -2.9252 -0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8338 0.1433 0.0571 N 0 3 0 0 0 0 0 0 0 0 0 0
-7.2843 -1.0981 2.0690 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0600 0.8790 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5544 0.9590 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8532 -0.2504 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2503 -1.5711 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 0.8474 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7052 -0.8590 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -2.5020 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 0.2452 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 1.4303 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9670 1.3186 1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2854 -1.6951 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3387 -2.7092 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3735 0.8786 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3560 2.4842 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 2.3724 1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5434 2.9552 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5022 -2.2956 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4133 0.1803 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7632 0.8410 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6339 -0.4221 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 1.3789 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 1.4151 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 2.0193 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 0.4953 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 -1.2381 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8044 -0.1750 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4531 -3.5694 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 0.8840 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8992 -1.1572 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0024 -3.0605 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9004 1.4003 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8990 2.9406 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9838 2.7303 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3266 1.3300 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3564 -2.3162 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6847 -1.5315 2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1874 -0.7607 2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 29 1 0 0 0 0
3 12 1 0 0 0 0
4 12 2 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
5 38 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
7 39 1 0 0 0 0
8 16 2 0 0 0 0
8 19 1 0 0 0 0
9 19 2 0 0 0 0
9 20 1 0 0 0 0
10 21 2 0 0 0 0
10 33 1 0 0 0 0
11 25 2 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 33 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
20 40 1 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
23 28 2 0 0 0 0
23 41 1 0 0 0 0
24 30 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 32 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 47 1 0 0 0 0
M CHG 2 3 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
4.2 InChl
InChI=1S/C20H17Cl2N9O2/c21-12-1-2-13(14(22)9-12)18-16(30-8-7-24-11-30)10-27-20(29-18)26-6-5-25-17-4-3-15(31(32)33)19(23)28-17/h1-4,7-11H,5-6H2,(H3,23,25,28)(H,26,27,29)
4.3 InChlKey
MDZCSIDIPDZWKL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC=C2N3C=CN=C3)NCCNC4=NC(=C(C=C4)[N+](=O)[O-])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
