3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
1.1617 -3.7175 0.7242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7605 -2.5722 -1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9265 -2.0937 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3422 -2.0069 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0054 -2.8884 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2606 -1.2592 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4817 0.0616 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8375 0.9550 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3899 -3.0207 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6729 2.3559 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 2.4566 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4893 2.9860 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6333 0.6016 1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7380 2.6926 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0508 1.8665 2.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2896 1.5568 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 0.2718 2.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1334 0.6974 1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 0.9232 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 0.9926 -2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 0.6727 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 2.3925 -2.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 -3.9241 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5131 -1.0889 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 -2.5704 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 -1.5658 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7483 -3.0177 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9394 -2.3930 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4084 -3.8976 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 -1.8318 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1951 0.5006 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8936 0.5482 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5076 1.0111 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5682 2.8919 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 1.4006 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3987 2.9635 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4987 4.0107 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 -0.2170 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7205 0.5950 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 3.5977 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2559 2.1155 3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7836 2.4813 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3443 1.9004 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9282 -0.3308 3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 0.4243 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2138 0.6756 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6868 0.8623 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2809 0.2656 -3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5755 0.2320 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 3.1561 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4828 2.5858 -3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2218 2.5124 -3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0241 -4.4878 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 -2.9628 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5616 -4.5050 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 23 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 9 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 2 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
10 12 2 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 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
methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
4.2 InChl
InChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
4.3 InChlKey
QWDCYFDDFPWISL-JEBPEJKESA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC
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 |
| 急性子 |
seed of Garden Balsam |
Semen Impatientis |
7. 相关靶点
8. 相关疾病
