3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-1.5714 1.8336 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5149 0.7618 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 3.1664 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0936 -2.5328 -0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5883 -1.5930 -0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4573 0.7366 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8579 0.8863 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5881 -0.3584 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1662 1.9249 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7235 0.8558 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0672 -0.4681 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2094 -1.4343 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5994 -0.2298 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9433 -1.5535 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 2.0994 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0464 -1.4953 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 3.2171 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 -0.4595 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7739 -2.6802 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 -2.6768 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0235 2.7353 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0390 1.7887 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1099 -0.5926 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5830 -0.1247 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 -2.4846 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 2.2108 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 -1.4865 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 4.2148 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 0.3701 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 -3.5777 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6365 -3.5754 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0136 -2.4454 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8133 -3.4049 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 7 2 0 0 0 0
2 9 1 0 0 0 0
3 9 2 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 18 1 0 0 0 0
5 20 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 18 2 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine
4.2 InChl
InChI=1S/C15H13N5/c16-12-3-5-13(6-4-12)19-15-18-9-7-14(20-15)11-2-1-8-17-10-11/h1-10H,16H2,(H,18,19,20)
4.3 InChlKey
PIBQBVVEKOXUHV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CN=C1)C2=NC(=NC=C2)NC3=CC=C(C=C3)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
