3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
-1.7293 -2.0336 0.6444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8024 -2.1698 -1.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0532 0.6794 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1928 -0.3072 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0045 2.1625 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3122 -1.7851 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8150 2.5723 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0989 -2.3535 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8861 -0.3478 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5327 -0.0584 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0775 0.1387 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 -0.4875 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4899 2.3529 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4213 -0.0831 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8334 -2.1854 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 -0.2670 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5018 1.6154 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 0.4706 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2292 1.4124 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 0.6740 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1596 0.4352 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9059 0.5364 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3598 -0.1737 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0956 -0.0400 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9981 2.7611 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9306 2.4204 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1990 -1.9202 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4892 -2.3674 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9043 3.6424 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8614 2.0534 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2386 -3.4226 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9788 -1.8530 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9819 -1.4265 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9149 0.1358 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4556 1.0158 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4898 -0.5737 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9623 1.2094 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0778 -0.3740 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3832 0.0428 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4311 -1.5567 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3466 2.8422 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4705 0.4508 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5895 -1.1473 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2331 0.2810 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8741 -0.7553 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6494 1.1343 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1760 0.9493 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0891 1.8907 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 0.1950 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9187 -1.9173 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 50 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 2 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
16 18 2 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8E,10E,12E)-octadeca-8,10,12-trienoic acid
4.2 InChl
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6+,9-8+,11-10+
4.3 InChlKey
DQGMPXYVZZCNDQ-OBWVEWQSSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC=CCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C/C=C/C=C/CCCCCCC(=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
