3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-4.6418 -0.7887 -1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6421 -0.7902 1.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9576 2.9367 1.2689 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9572 2.9381 -1.2662 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6888 -0.7893 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6888 -0.7897 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 -0.4758 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7086 -1.1020 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7088 -1.1025 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9975 -0.4775 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3457 -0.7889 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3459 -0.7900 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 -0.4755 -1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0370 -1.1022 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0372 -1.1024 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3261 -0.4777 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5788 -0.1763 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5789 -0.1770 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2893 1.0598 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2894 1.0597 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7800 -0.8171 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7801 -0.8174 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2335 1.6762 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2333 1.6770 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7242 -0.2005 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7240 -0.2000 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4510 1.0460 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4506 1.0471 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 -0.1956 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5136 -1.3858 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5138 -1.3874 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2403 -0.1982 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 -0.2237 -2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 -1.3785 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 -1.3794 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5617 -0.2268 3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3545 1.5720 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3546 1.5717 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9939 -1.7877 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9941 -1.7885 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6719 -0.6914 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6717 -0.6906 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1948 1.5160 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1944 1.5177 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6422 3.3843 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0753 3.3945 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6410 3.3856 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0743 3.3950 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 23 1 0 0 0 0
3 45 1 0 0 0 0
3 46 1 0 0 0 0
4 24 1 0 0 0 0
4 47 1 0 0 0 0
4 48 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 15 2 0 0 0 0
9 31 1 0 0 0 0
10 16 2 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-[4-(3-aminophenoxy)phenyl]phenoxy]aniline
4.2 InChl
InChI=1S/C24H20N2O2/c25-19-3-1-5-23(15-19)27-21-11-7-17(8-12-21)18-9-13-22(14-10-18)28-24-6-2-4-20(26)16-24/h1-16H,25-26H2
4.3 InChlKey
UCQABCHSIIXVOY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)OC2=CC=C(C=C2)C3=CC=C(C=C3)OC4=CC=CC(=C4)N)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
