3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
0.6709 -0.6738 -0.1852 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 -1.2247 -1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6857 0.0287 0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4288 -0.8525 1.7508 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4324 1.2283 -1.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0252 1.1277 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9295 0.1355 -0.5434 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6487 -0.3244 0.0887 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2954 2.0895 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4081 1.7013 1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 -0.2493 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5470 -0.7929 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3772 0.3745 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 -1.1000 -0.9547 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6020 1.6142 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 0.0819 -1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9111 -1.5254 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5267 -0.2272 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9942 -0.7381 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6779 0.3072 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7303 -2.7417 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2905 -0.7760 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5011 0.4329 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8762 -0.4923 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5476 1.2644 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6422 1.0925 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7752 0.2396 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 0.1511 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 -0.8770 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8704 3.0152 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1154 1.7003 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3243 2.3472 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 2.1294 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1453 2.5017 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8306 0.9593 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1441 -1.1551 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5248 -1.9279 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2261 1.3913 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1061 2.3769 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6698 2.0557 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 -0.1808 -2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7269 0.9825 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 -3.6114 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6122 -2.9768 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8896 -2.6035 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3381 -1.6499 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0856 -0.9363 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7679 0.6262 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8229 -1.5834 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0218 -0.0551 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7244 -0.2172 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6292 2.1014 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2808 0.6894 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0337 2.0883 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4378 -0.7781 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5851 0.1724 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1882 0.6706 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 18 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 36 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-2-methyl-4-oxo-3-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1
4.3 InChlKey
WKNSDDMJXANVMK-XIGJTORUSA-N
4.4 Canonical SMILES
CCC=CCC1=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)C
4.5 lsomeric SMILES
CC/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 除虫菊 |
Dalmatian Pyrethrum Equivalent plant: Chrysanthemu |
Chrysanthemum cinerariaefolium |
7. 相关靶点
8. 相关疾病
