3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
2.8544 -3.6697 0.3912 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 -3.4565 -1.7704 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8262 -1.0253 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4673 -3.8626 -1.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1330 -0.9044 0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9122 2.2699 -1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 4.2167 -1.5227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 -1.7513 1.3222 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2189 -2.4490 0.0595 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2654 -1.9216 1.1768 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1394 -3.6720 -0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4167 -3.3649 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3101 -0.3006 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 -2.8374 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9036 0.3474 2.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 -2.4190 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1588 1.6606 2.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6122 -2.8038 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8808 2.6438 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 -1.5883 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0657 2.8276 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8403 3.8683 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6956 3.5077 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 0.4489 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 1.7849 -2.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3917 1.0065 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5058 1.2699 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1590 1.0443 -1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5091 0.8918 -3.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6052 2.3847 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 2.6481 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7690 3.2054 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4185 -2.3101 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3627 -1.7911 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7875 -1.7676 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6786 -4.5976 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 -4.0265 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3287 -3.5184 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2202 -0.2719 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5751 0.2411 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5074 -3.4862 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7757 -1.2244 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0656 -4.6273 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1076 -0.2768 3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8822 -1.7867 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 2.0466 3.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9787 2.3612 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6411 3.6085 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5515 -1.9154 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4112 -0.9602 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9448 3.1360 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 1.8643 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7427 3.9868 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6226 4.8433 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4033 2.6183 -3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0829 0.4009 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6951 0.8433 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6046 1.7034 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9597 0.6520 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2995 0.2157 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 0.0439 -3.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7544 0.5070 -4.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2597 1.4474 -4.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 2.8186 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0691 3.2867 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 4.2783 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
3 10 1 0 0 0 0
3 42 1 0 0 0 0
4 11 1 0 0 0 0
4 43 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 2 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 55 1 0 0 0 0
26 30 1 0 0 0 0
26 56 1 0 0 0 0
27 31 2 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 65 1 0 0 0 0
32 66 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)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
4.2 InChl
InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1
4.3 InChlKey
WSNODXPBBALQOF-VEJSHDCNSA-N
4.4 Canonical SMILES
CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(COC2=CC=CC=C2)(F)F)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(COC2=CC=CC=C2)(F)F)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
