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
0.3008 1.0654 1.5078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6216 2.1552 -0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3543 0.4129 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 1.5702 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 -0.7707 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2974 2.7840 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7687 -1.5084 -1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 2.4986 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 0.7002 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9939 -0.2315 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 2.1432 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 -1.6592 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 -2.1293 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3628 3.0894 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 1.9108 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 -2.5902 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 -1.8809 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9131 -2.8392 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 -2.4858 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9094 -2.2345 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6396 0.0457 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2084 0.8042 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8831 1.2013 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4683 1.9180 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3545 -1.4818 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6144 -0.4115 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 3.1955 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9488 3.5641 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2486 -2.3132 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3218 -0.8347 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9150 3.4233 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5833 1.8034 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6366 0.3130 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0459 0.6918 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 0.1830 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6122 -0.2524 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 2.5176 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4133 2.1626 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 -1.6537 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7822 -2.0626 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0681 -2.8255 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 3.1259 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3648 2.7679 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4371 4.1024 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9190 -3.0698 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0628 -1.1885 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 -3.5230 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7512 -3.1776 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2184 -1.5298 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 0.6872 1.0709 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,12Z)-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-KBPWROHVSA-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
