3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-2.4069 1.6171 -0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 1.6689 -0.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 -3.8452 0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 -3.7813 0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2139 2.2351 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 2.2506 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 1.6280 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5145 0.2806 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5058 0.3116 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2474 3.4437 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 3.4699 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 4.0663 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0776 -0.2541 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0605 -0.5550 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 -0.2090 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0695 -0.4880 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7323 -2.4598 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 -2.3989 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 -1.6243 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1695 -1.9252 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2207 -1.5758 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 -1.8551 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0138 0.7031 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1920 3.9088 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 3.9594 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 5.0153 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 0.3753 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4019 -0.1444 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6560 0.4140 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 -0.0659 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8457 -2.0284 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5966 -2.5658 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8895 -1.9871 2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6535 -2.4860 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2375 -4.4516 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5245 -4.2338 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 -4.1763 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3404 -4.3782 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 17 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
4 18 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 23 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 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 19 1 0 0 0 0
13 27 1 0 0 0 0
14 20 2 0 0 0 0
14 28 1 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
16 22 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(4-aminophenoxy)phenoxy]aniline
4.2 InChl
InChI=1S/C18H16N2O2/c19-13-4-8-15(9-5-13)21-17-2-1-3-18(12-17)22-16-10-6-14(20)7-11-16/h1-12H,19-20H2
4.3 InChlKey
WUPRYUDHUFLKFL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)OC2=CC=C(C=C2)N)OC3=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
