3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 0 0 0 0 0 0999 V2000
5.7619 0.2115 1.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7741 -0.4934 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5675 3.5987 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7522 3.6188 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 2.5084 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5664 2.3238 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5991 2.4922 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 1.8781 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 1.3917 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9696 0.5885 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 1.3265 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4775 0.1086 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7990 0.2631 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 -1.0517 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2778 -2.1346 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 -1.9539 1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7865 -2.3581 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 -3.0425 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 -2.0592 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4183 -1.6635 -1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 -2.1542 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1845 -3.3990 -2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0704 4.5760 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9435 3.5129 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4208 4.4405 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3788 3.8586 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9127 2.6458 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0032 1.5251 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 2.4787 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 1.5226 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1611 2.3560 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 3.4665 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7730 2.6814 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 1.7123 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 0.4216 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 1.5287 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 0.7624 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 -0.1769 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3401 1.1157 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2824 2.2927 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1558 0.7849 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6320 -1.2332 2.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6591 -3.0907 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3473 -2.1914 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7196 -1.5012 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4233 -0.4891 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1943 -2.1883 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7629 -3.6292 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0474 -3.7926 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 -1.6457 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3973 -0.9537 -2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7878 -2.3484 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 -1.3579 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 -3.2054 -3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1808 -3.7172 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4951 -4.2326 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 46 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 2 0 0 0 0
12 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid
4.2 InChl
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-
4.3 InChlKey
AHANXAKGNAKFSK-PDBXOOCHSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCCCCCCCCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 柏子仁 |
seed of Chinese Arborvitae |
Semen Biotae |
| 葶苈子 |
Lepidium seed, Descurainia seed |
Semen Lepiddi seu Descurainiae;Semen Lepidii；Semen |
7. 相关靶点
8. 相关疾病
