3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
-0.8514 3.3504 0.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2308 1.4030 -0.1777 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7764 0.1976 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 -1.1261 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7865 1.3688 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0545 -1.6172 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 1.6115 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 -2.9971 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0406 2.7466 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7148 -3.0371 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 2.4029 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2601 0.1441 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7492 -1.2641 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 1.1463 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4123 -2.7305 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8009 -1.2834 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7373 2.5140 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 -2.3287 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4982 -1.6061 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6959 -2.0241 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1538 3.1293 1.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2168 0.0903 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5994 0.4314 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7483 -1.0557 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9341 -1.8815 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 1.2147 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3396 2.2785 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2372 -0.8894 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4856 -1.6708 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5283 0.7053 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7904 1.8423 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 -3.7162 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8779 -3.3676 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5365 3.6737 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5899 2.9339 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2573 -3.3166 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7970 0.5442 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0001 0.0600 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6067 -1.9002 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3044 -1.6998 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 1.2760 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6329 0.7454 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 -2.7798 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2427 -0.9928 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2620 2.9617 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9266 3.1879 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4391 2.4392 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 -2.2519 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9857 -1.5521 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 -2.0843 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1134 3.9554 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1458 3.1119 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0407 2.1935 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 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
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 15 2 0 0 0 0
10 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 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
methyl (9Z,11E,13Z)-octadeca-9,11,13-trienoate
4.2 InChl
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-11H,3-5,12-18H2,1-2H3/b7-6-,9-8+,11-10-
4.3 InChlKey
KOJYENXGDXRGDK-KDQYYBQISA-N
4.4 Canonical SMILES
CCCCC=CC=CC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCC/C=C\C=C\C=C/CCCCCCCC(=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
7. 相关靶点
8. 相关疾病
