3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-6.2002 2.2793 -0.1546 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 -2.8775 0.1635 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2684 -2.8736 0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8856 1.8652 0.5207 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1959 1.9316 -0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0885 -0.7748 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 -0.7928 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3304 -0.0342 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -0.0870 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 -0.1079 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 -2.1574 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2522 -2.1746 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9314 0.3950 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 0.2518 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7093 -0.7093 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 1.1691 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1280 1.1103 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1229 0.9670 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9194 -0.0250 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 1.3963 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9546 1.2484 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1035 0.9972 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1353 -2.8027 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 0.1803 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 -0.0754 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 -1.6979 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9115 1.7033 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5849 1.4384 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5759 1.1827 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7983 -0.4855 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 -2.4441 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1953 -3.8828 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0476 1.3839 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2189 2.8590 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 12 2 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 16 1 0 0 0 0
4 21 2 0 0 0 0
5 21 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(6-aminopyridin-3-yl)-3-(4-chlorophenyl)pyridin-2-amine
4.2 InChl
InChI=1S/C16H13ClN4/c17-13-4-1-10(2-5-13)14-7-12(9-21-16(14)19)11-3-6-15(18)20-8-11/h1-9H,(H2,18,20)(H2,19,21)
4.3 InChlKey
KHPCIHZXOGHCLY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(N=CC(=C2)C3=CN=C(C=C3)N)N)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
