3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-5.1938 -0.0168 -0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9713 -2.4471 -0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3849 -0.3868 0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 1.2332 0.3446 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2266 0.5830 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6996 0.3522 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6492 1.7701 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4713 1.0154 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1046 1.9189 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 0.2713 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5782 1.1109 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1197 0.4874 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2005 1.3271 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0946 -1.0414 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9788 0.8682 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5568 3.1057 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3289 1.0067 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9070 3.2443 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7930 2.1947 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5913 -1.2371 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7960 -1.2930 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2055 -1.4897 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9987 -2.3377 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 -2.7751 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5973 -3.6230 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 -3.8416 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1758 1.1190 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1143 0.5147 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5569 1.1211 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 2.7534 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 0.9838 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -0.1424 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1352 1.3556 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 0.2396 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7363 1.7377 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7425 -1.1817 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6425 -1.8126 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 -0.0424 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8751 3.9287 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 4.1690 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 2.3083 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 -0.6804 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4630 -2.1688 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3435 -2.9464 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7499 -4.4535 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6883 -4.8425 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9464 -2.5541 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 20 1 0 0 0 0
2 47 1 0 0 0 0
3 20 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid
4.2 InChl
InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)
4.3 InChlKey
DGENZVKCTGIDRZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)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
