3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 1 0 0 0 0 0999 V2000
3.8630 -2.6814 0.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3628 0.8523 -0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7256 -2.8417 1.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4311 2.3070 1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 3.1629 2.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3874 -0.7606 0.4982 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1878 -0.2184 -0.7011 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4544 -1.4444 1.3664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6297 -0.4685 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5010 0.1446 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5360 0.9772 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2570 -1.6591 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1976 0.7485 -2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 -1.4277 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 -2.3390 0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1867 1.6251 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2508 -1.6082 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2415 3.0228 -1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2470 3.1389 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3907 -2.5096 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 2.6766 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6561 -2.3171 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1607 2.7665 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0895 -1.1781 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4927 0.0312 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9985 0.0935 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -1.0132 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 -1.6415 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5979 -0.9639 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5038 0.3250 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2144 1.3298 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 1.7986 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4988 -2.5452 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5591 -3.0530 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0571 -0.2216 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2759 -0.5444 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 -3.1996 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 1.3198 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 -1.2184 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 -0.7297 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 3.6624 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2559 3.4322 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4149 2.5620 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1556 4.1851 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0375 -3.3529 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 -3.3557 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7978 1.6308 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3629 3.2910 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4230 -3.0092 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 -0.9046 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9567 -1.5131 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2922 -0.2190 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6453 0.4261 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8586 0.8300 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 2.3448 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 34 1 0 0 0 0
2 10 2 0 0 0 0
3 15 1 0 0 0 0
3 45 1 0 0 0 0
4 23 1 0 0 0 0
4 55 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
4.2 InChl
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19-/m0/s1
4.3 InChlKey
CBOMORHDRONZRN-CMPVFTPNSA-N
4.4 Canonical SMILES
CC/C=C\C[C@@H](/C=C/[C@H]1[C@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)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
