3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 25 0 0 0 0 0 0 0999 V2000
0.4503 -1.3941 -0.0811 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5184 1.1040 -0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 1.0147 0.1901 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7654 -0.7826 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 0.4710 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9789 0.3498 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7979 -1.2880 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2252 0.9765 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 -0.6611 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5752 -0.5913 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5998 0.4318 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.8339 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7476 1.2060 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -0.0028 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2004 0.7518 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6373 -2.1694 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 1.8550 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8406 -1.0646 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7847 0.6333 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6324 -1.6359 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8349 2.0239 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6204 -0.1388 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2672 0.7384 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6736 1.9253 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 5 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 13 2 0 0 0 0
3 14 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 9 2 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-pyridin-4-yloxyaniline
4.2 InChl
InChI=1S/C11H10N2O/c12-9-1-3-10(4-2-9)14-11-5-7-13-8-6-11/h1-8H,12H2
4.3 InChlKey
IHAFMSZIVGDZTC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1N)OC2=CC=NC=C2
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