3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 0 0 0 0 0 0999 V2000
6.6000 -2.7724 -0.6365 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1263 2.7815 -0.4876 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1282 4.1740 0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 -1.9486 -0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 1.9862 -2.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0613 -5.6780 0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4840 -4.4264 -0.9440 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 0.4160 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0484 0.5713 -1.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 1.5332 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2548 4.9984 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1284 2.3275 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0491 0.4334 -3.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0361 3.8806 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8185 3.1956 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8517 4.5593 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8023 -0.8459 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7508 1.2151 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4358 2.4441 2.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 1.3371 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 3.0737 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 2.0835 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8265 1.3885 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4136 -0.9908 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 0.1797 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 0.6256 -4.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9256 0.1264 1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 3.3831 3.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8794 0.1629 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 -0.8009 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3208 -2.6700 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8419 -0.8342 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5476 -1.7982 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5142 -4.0112 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -2.0381 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6759 -1.8148 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5070 -4.7207 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 -2.7476 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 -4.0888 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 -4.6901 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5418 1.5415 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2428 -0.1636 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7813 5.3262 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1997 5.8498 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5224 -0.5556 -3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8528 1.1719 -2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0469 4.2360 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 3.6166 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3324 5.4018 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 3.7487 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5973 2.7848 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 1.4527 3.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3260 0.6603 2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2797 3.7566 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 2.2245 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5116 -1.9670 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1175 0.5215 -5.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 -0.1202 -4.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9324 1.6206 -4.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 0.0119 2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2292 4.3962 3.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 3.4369 4.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1847 3.0345 3.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0315 0.9212 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 -0.8144 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7211 -0.8469 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 -2.5636 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 2.6671 -2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0529 -0.9972 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6222 -5.7698 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8225 -2.2567 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 -4.6415 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9012 -6.1301 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 22 1 0 0 0 0
5 68 1 0 0 0 0
6 40 1 0 0 0 0
6 73 1 0 0 0 0
7 40 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 20 2 0 0 0 0
13 26 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 21 2 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 24 2 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
19 28 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
23 27 2 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 32 1 0 0 0 0
29 64 1 0 0 0 0
30 33 2 0 0 0 0
30 65 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 36 2 0 0 0 0
32 66 1 0 0 0 0
33 36 1 0 0 0 0
33 67 1 0 0 0 0
34 37 2 0 0 0 0
34 40 1 0 0 0 0
35 38 1 0 0 0 0
35 69 1 0 0 0 0
37 39 1 0 0 0 0
37 70 1 0 0 0 0
38 39 2 0 0 0 0
38 71 1 0 0 0 0
39 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
4.2 InChl
InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)
4.3 InChlKey
YFIZRWPXUYFCSN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=C(C=CC=C1OC2=CC=CC=C2C(=O)O)OCCCOC3=CC(=C(C=C3CC)C4=CC=C(C=C4)F)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
