3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
3.0088 -1.6491 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0133 0.9502 0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1208 0.1878 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3586 1.4847 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5394 -0.0958 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7774 -0.8598 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 1.7329 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 -0.6116 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6266 0.6848 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5711 2.6328 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 -0.0354 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 -0.4277 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6432 -0.3068 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5399 -0.6992 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 -0.6388 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 -2.3491 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 -1.8750 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 2.7421 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2408 2.7681 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 3.5750 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 2.4770 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7978 0.2226 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 -0.4786 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2161 -0.2594 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0325 -0.9574 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3409 -0.8500 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6685 0.1987 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3509 1.8935 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9906 -1.6721 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6347 -2.8331 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1736 -3.1208 -0.3417 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 9 1 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 7 2 0 0 0 0
4 10 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
8 9 2 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-5-methyl-4-phenylaniline
4.2 InChl
InChI=1S/C14H15NO/c1-10-8-13(15)14(16-2)9-12(10)11-6-4-3-5-7-11/h3-9H,15H2,1-2H3
4.3 InChlKey
NLPFRHHIACJMBY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1C2=CC=CC=C2)OC)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
