3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
-5.4632 1.9558 -0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9250 -0.7714 -0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9265 0.1520 1.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2546 1.0276 0.4424 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5966 0.5554 -0.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0693 0.5399 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2711 0.6551 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3529 2.5257 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3784 -0.3345 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 1.8557 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4618 0.1911 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5017 3.0194 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 0.3052 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9937 -0.1819 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6293 -1.5971 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3396 -0.0653 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7732 -2.7374 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5544 -0.5142 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7013 -2.8931 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8488 -0.3366 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0813 -3.3515 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 0.7083 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4580 0.0692 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0119 1.0775 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 -0.5188 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 0.0616 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 1.6959 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5518 3.1628 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5724 0.1905 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3738 -0.5418 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 -0.8522 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5030 0.7832 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7946 4.0497 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 -0.2741 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 1.3512 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0399 0.3960 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 -1.2287 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9322 -1.5789 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 0.9796 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 -0.6485 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6180 0.0701 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4509 -1.5740 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1994 -3.6093 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7858 -1.9698 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2741 -3.6365 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0271 -4.3086 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5571 -2.6230 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7313 -3.4869 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7610 -0.6478 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 20 1 0 0 0 0
2 49 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 2 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 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 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 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
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 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 44 1 0 0 0 0
19 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid
4.2 InChl
InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16+/m0/s1
4.3 InChlKey
PMTMAFAPLCGXGK-TTXFDSJOSA-N
4.4 Canonical SMILES
CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C[C@@H]1[C@H](C=CC1=O)CCCCCCCC(=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
