3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 0 0 0 0 0 0999 V2000
-2.4612 2.0259 0.6293 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 -2.6262 1.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1895 3.3805 -1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5368 -4.2272 -0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -0.3615 -0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6948 -2.4995 1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1981 -2.8918 -0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9306 -0.2996 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 0.0095 2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6099 0.7246 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7725 -0.0259 3.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0937 -1.6177 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9354 -1.9039 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5966 3.0268 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 4.2380 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4507 0.4458 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 -0.8721 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8428 0.2565 4.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 3.8857 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1215 -3.2727 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 2.4501 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0455 -3.5653 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1099 2.4830 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 1.4830 -2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2334 0.5625 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1328 1.5359 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3113 0.5359 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7074 -0.7322 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2114 -2.1484 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5810 1.0021 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 -0.6610 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5814 0.7150 3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2437 -1.0047 3.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 2.6717 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 3.3300 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 4.6574 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 5.0022 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0228 1.2126 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 -1.0468 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3991 0.2296 5.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3831 1.2453 4.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0446 -0.4905 4.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 3.1651 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2857 4.7901 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1932 -2.3686 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6830 -3.0651 -3.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0692 -3.2649 -2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0478 -4.6432 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0881 3.2456 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5713 1.4581 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8495 1.6109 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3842 -0.2206 -2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9051 -0.7055 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5350 -0.0714 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0313 -3.4209 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 45 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
6 55 1 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
4.2 InChl
InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
4.3 InChlKey
HBBVCKCCQCQCTJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=CC=C(C=C2)OCC(=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
