3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 71 0 1 0 0 0 0 0999 V2000
-4.0828 -4.4537 -0.6273 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3039 -3.2667 -0.9889 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8110 -3.8710 1.0375 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 1.2261 -2.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3430 4.6085 -1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6361 4.8158 0.3378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 1.2787 1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3768 -0.5570 0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1684 -2.7461 1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 1.4347 -0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4295 2.6996 -0.6259 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5085 1.5615 -0.9376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5235 3.7810 -0.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8659 3.0395 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 0.1465 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6955 3.0776 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 -1.0555 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 3.2010 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0979 3.5821 0.8064 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5899 -2.0308 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 -3.2288 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2008 2.5267 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7258 -3.3433 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6446 -2.1271 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2773 0.1507 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0782 -1.8789 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 -1.0166 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6331 0.1709 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8344 -0.1827 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1478 -2.1638 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2465 -0.9762 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 -2.1435 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6371 0.1740 2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8090 0.9783 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 -3.4118 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 1.4942 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0351 2.5495 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2854 0.9250 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5184 4.4281 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4889 3.4078 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4133 3.1737 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5047 0.1303 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1484 0.0963 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4483 3.2547 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2559 1.3650 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0649 5.2600 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5333 -1.1229 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 3.0279 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 3.7311 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 -1.9709 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 -4.1268 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5900 -3.2253 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0021 2.8391 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6264 2.4751 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 -3.5008 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 -4.2414 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9342 5.4866 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1454 -1.2349 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5514 -2.2864 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 -1.0316 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2537 1.0494 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3829 -1.0106 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3039 -0.9628 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9995 -3.0273 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 -0.6776 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 0.4783 3.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0594 0.9897 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6579 0.6962 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1887 1.2897 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3309 1.8384 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 12 1 0 0 0 0
4 45 1 0 0 0 0
5 13 1 0 0 0 0
5 46 1 0 0 0 0
6 19 1 0 0 0 0
6 57 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 44 1 0 0 0 0
17 20 2 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
27 30 2 0 0 0 0
27 60 1 0 0 0 0
28 31 1 0 0 0 0
28 61 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
30 35 1 0 0 0 0
31 32 2 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
4.2 InChl
InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3+,13-12+/t19-,21-,22-,23+,24-/m1/s1
4.3 InChlKey
MKPLKVHSHYCHOC-JPVYXPJZSA-N
4.4 Canonical SMILES
CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)O)O
4.5 lsomeric SMILES
CC(C)OC(=O)CCC/C=C/C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)O)O
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
