3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
5.0857 0.2423 0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 0.2368 0.1153 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 1.2658 0.6048 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 -0.8239 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0624 -0.5424 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 -0.9889 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7973 0.1681 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7663 -0.0142 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 -0.7246 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1493 0.4321 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 0.2207 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 -0.8810 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6222 -0.9111 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3527 0.1458 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6518 1.2011 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7778 0.9735 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 -0.9419 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 -1.7839 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 1.0478 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1178 -1.5416 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 0.5229 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5067 -1.0745 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6603 0.9892 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 -1.7218 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1356 -1.7562 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4364 0.1438 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1746 2.0500 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3680 1.9824 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8061 0.4232 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8140 1.0868 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 11 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
7 10 2 0 0 0 0
7 21 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 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
N-[(4-methoxyphenyl)methyl]pyridin-2-amine
4.2 InChl
InChI=1S/C13H14N2O/c1-16-12-7-5-11(6-8-12)10-15-13-4-2-3-9-14-13/h2-9H,10H2,1H3,(H,14,15)
4.3 InChlKey
SMJGJENXFSWIMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNC2=CC=CC=N2
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
