3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
-1.0938 -2.1523 -0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3313 -0.8531 0.3096 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 -1.0059 0.3220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1443 -1.0441 0.3637 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0746 -0.1303 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4357 -0.3215 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0388 0.3186 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 -0.2852 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5658 -0.2703 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2464 0.9946 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 0.3910 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8509 1.0309 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6268 1.0833 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 1.6860 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8960 -0.3859 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0279 0.9443 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0893 -1.4732 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0252 0.7191 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0298 0.2510 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3055 -1.8305 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5766 0.2992 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 -0.7622 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 -2.7358 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7156 1.4934 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7171 0.4224 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 1.5582 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7444 1.6953 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 2.7317 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7708 -1.0078 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0052 1.3933 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 23 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 9 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 11 2 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-phenyl-2-(pyridin-2-ylamino)ethanol
4.2 InChl
InChI=1S/C13H14N2O/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13/h1-9,12,16H,10H2,(H,14,15)
4.3 InChlKey
ZEAJXCPGHPJVNP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CNC2=CC=CC=N2)O
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
