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
-5.0009 2.1598 -0.9919 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9324 -0.8968 -0.7063 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0421 0.5285 0.8238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 0.8803 0.8108 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6211 0.6078 0.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0616 0.1880 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 0.5592 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0616 2.3735 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7839 -0.5254 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0056 1.9430 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 -0.1182 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0490 2.9943 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8588 0.2511 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9965 -0.4455 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2248 -0.9121 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3904 -0.0741 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8242 -1.8739 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5555 -0.7252 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1291 -2.6843 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8970 -0.2892 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5059 -3.9409 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 0.5985 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2795 0.4548 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 0.4208 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1705 -0.8989 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 0.2896 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4884 1.6402 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 2.9210 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4003 -0.2368 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 -1.3982 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3391 -1.2063 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 0.1539 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1575 4.0445 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 -0.0069 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 1.3376 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 -0.1889 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8662 -1.5321 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8090 -0.3797 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5016 1.0171 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4503 -0.3365 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5109 -0.4600 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4867 -1.8143 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8696 -2.0983 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3675 -2.1013 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8667 -2.9664 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2642 -4.5710 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 -3.7054 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0306 -4.5298 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7994 -0.6030 -0.3537 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,5S)-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-JMTMCXQRSA-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
