3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
-0.0983 -2.0287 2.9613 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 -0.4083 1.9797 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 1.8540 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4134 1.6686 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 2.8901 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3014 0.6476 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 3.0180 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6369 0.4809 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 -2.5433 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 -2.6532 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 2.7406 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 2.2683 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 -2.7122 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3118 -2.6193 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 -0.5419 -2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8983 2.1310 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 -1.7173 -2.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 -0.3011 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 0.9839 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1302 -0.8386 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 -0.7298 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0617 -1.5890 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2787 2.1518 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 0.8889 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 1.3420 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9336 2.6323 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6530 3.8715 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 2.6492 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7969 -0.3228 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4818 0.9686 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1766 3.3545 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1847 1.4280 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2561 -0.2518 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4946 0.1297 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 -1.5723 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0834 -3.3101 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 -3.6131 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5408 -1.8979 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2453 2.8632 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 1.3540 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0220 3.0214 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3182 -3.6753 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7850 -2.7028 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1026 -3.4353 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7234 0.2868 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 -0.1778 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 -1.8421 -3.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 3.0190 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 -1.0751 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9260 -0.2852 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6292 0.9775 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7851 -1.1563 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7379 -0.9845 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 -1.2895 3.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 54 1 0 0 0 0
2 22 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 11 2 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 2 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 2 0 0 0 0
16 48 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
4.3 InChlKey
YZXBAPSDXZZRGB-DOFZRALJSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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 |
北美葶苈子 |
Virginia Pepperweed Seed |
Lepidium virginicum |
荜澄茄 |
Litseae Fructus |
- |
冬虫夏草 |
Chinese Caterpillar Fungus |
Cordyceps |
鲩鱼 |
Ctenopharyngodon idllus |
- |
黄叶毒性菜 |
Field Pepperwort |
Lepidium campestre |
火麻仁 |
Hemp Seed |
Semen Canbis;Fructus Canbis |
昆布 |
Kelp or Tangle |
Thallus Lamiriae |
芦荟 |
Aloe |
Aloe |
马齿苋 |
all-grass of Purslane |
Herba Portulacae |
7. 相关靶点
8. 相关疾病