3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
5.6220 -3.4710 -0.1415 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6434 -1.0307 0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7451 1.2183 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7495 -1.0425 -0.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4904 0.0644 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8450 -1.1325 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7659 1.3167 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3830 -1.1741 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 -1.1831 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 -1.2370 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8559 0.0669 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5650 -2.3269 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7225 -1.0815 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1720 1.7484 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 2.0919 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6396 0.1309 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 -0.9979 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 -1.3173 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5139 -0.9472 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3211 -1.2666 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3686 3.7304 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5758 -1.1273 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9304 -2.3243 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4734 2.9553 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 3.2987 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6219 5.0207 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1384 0.0172 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1416 -0.3814 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1546 -2.1409 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4072 -1.6936 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2655 -1.9236 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3760 0.9903 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0795 -3.2698 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 1.1561 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1169 1.7693 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 0.5833 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4233 0.7981 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5093 -0.8896 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1665 -1.4591 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 -0.8016 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 -1.3750 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6389 -1.1260 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0131 3.2797 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8857 3.8927 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0371 5.7364 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6832 5.4873 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 4.8513 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7189 1.1291 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 27 1 0 0 0 0
3 48 1 0 0 0 0
4 27 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 22 2 0 0 0 0
11 32 1 0 0 0 0
12 23 2 0 0 0 0
12 33 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 24 1 0 0 0 0
14 34 1 0 0 0 0
15 25 2 0 0 0 0
15 35 1 0 0 0 0
16 27 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-[[5-fluoro-2-(4-methylphenyl)phenyl]methoxy]phenyl]propanoic acid
4.2 InChl
InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26)
4.3 InChlKey
LPGBXHWIQNZEJB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=C(C=C(C=C2)F)COC3=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
