3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
0.2931 3.8839 1.5013 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2212 -0.5496 -1.8692 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3352 -1.7083 0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2667 -1.3134 -1.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 1.9680 0.6824 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3924 1.9983 0.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1609 1.4755 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 1.0481 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 3.4060 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8974 3.3662 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5232 0.5892 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5096 1.7585 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9996 4.1833 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7687 0.1414 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 0.7804 -1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0575 -0.1965 -1.1192 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9404 -0.3504 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2947 -1.4934 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0785 -2.4609 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2893 -3.7212 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1327 -0.8355 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0932 -4.7217 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 -5.9471 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2720 -1.3005 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 1.3724 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9761 1.2792 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4540 2.2500 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 0.6016 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0991 0.2289 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7346 1.8709 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9212 3.6691 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 1.4056 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1779 -0.2408 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 2.4123 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 5.1995 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1153 0.9751 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4799 -0.6613 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2541 0.6683 -3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4386 0.2405 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5926 -1.1643 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2603 0.4599 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3432 -1.2522 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 -2.0080 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3747 -1.9449 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0040 -2.7572 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9488 -4.2117 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 -3.4285 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8274 -1.6732 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4997 -0.0203 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9845 -5.0348 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4373 -4.2435 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7295 0.2646 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 -6.4646 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3784 -5.6691 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8541 -6.6500 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0798 -2.0090 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 16 1 0 0 0 0
2 52 1 0 0 0 0
3 24 1 0 0 0 0
3 56 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
10 13 2 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(1R,2R)-2-[(Z,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
4.2 InChl
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12-/t16-,17+,18-/m1/s1
4.3 InChlKey
BGKHCLZFGPIKKU-QLCXLFSVSA-N
4.4 Canonical SMILES
CCCCC[C@@H](/C=C\[C@@H]1C=CC(=O)[C@@H]1CCCCCCC(=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
