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
-5.6451 0.5711 1.2620 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1496 1.5834 0.0510 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7149 0.4274 -0.9065 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -2.0749 2.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2578 -2.1031 -1.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 -0.6692 -3.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -2.5386 -1.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 3.6476 -0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7987 2.5829 -1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7417 -0.7006 1.1059 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0643 -1.4437 -0.2006 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0726 -0.7741 1.8607 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4996 -0.9987 -0.5333 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1118 -0.4822 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5642 -1.2930 1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1079 -1.1482 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 -0.5649 3.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3873 -2.0852 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4275 -1.7866 -3.0640 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5478 0.5211 3.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1833 1.1410 2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 -1.4432 -2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3727 2.6562 2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0610 3.3325 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3330 -2.2407 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 3.1207 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1348 -1.1009 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3970 -3.0773 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7398 3.5458 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0005 -0.7977 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2630 -2.7741 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0645 -1.6343 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 4.7645 -2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 3.4164 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 0.4204 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5395 0.3551 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 -2.5268 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1304 -0.0545 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 -0.2150 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0860 -0.9318 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2401 0.6041 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7382 -2.3516 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6617 -1.2862 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0081 -0.1038 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 -2.0551 2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1595 -1.7840 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8182 -0.9493 4.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 -3.1244 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3930 -2.6487 -3.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4142 0.9635 4.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 0.6764 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3280 0.9439 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6314 -1.2231 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8802 -0.5293 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9634 2.8594 3.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 3.1234 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3295 -0.4903 -4.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 2.9287 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1616 4.4100 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 -0.4449 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 -3.9656 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4833 2.6395 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3121 -3.4253 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7316 -1.4159 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7291 5.6878 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1145 4.7294 -3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4485 4.8292 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 4.2826 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8507 3.3256 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 2.5353 -0.2690 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 (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-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+/m0/s1
4.3 InChlKey
MKPLKVHSHYCHOC-AURHPGDUSA-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
