3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
0.0983 3.5363 -0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6394 -2.4861 0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2912 -0.2716 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1453 0.4970 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 0.2574 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0379 -0.7316 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 1.5080 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5276 -0.4406 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 1.2630 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3980 -1.6756 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9295 -1.1702 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4538 -1.2732 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 2.4648 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3470 -0.0141 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9951 -2.4193 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8545 -1.3858 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 0.0995 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 2.3495 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5109 -2.5072 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 1.1638 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 1.2361 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 1.2716 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3427 0.9089 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3371 -0.5380 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4275 -0.1079 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7260 -1.5178 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8787 -1.1251 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 2.3259 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9662 1.8403 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8400 0.3531 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6829 -0.0505 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1333 1.0005 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 0.4252 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3009 -2.0287 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0814 -2.4729 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4786 -2.1150 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6524 -1.0404 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9075 -0.3279 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7358 -1.4276 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8206 0.9259 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5925 -0.1611 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7010 -2.2754 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5600 -3.3692 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3111 -0.8065 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9774 -1.5837 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8382 -2.6816 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8767 -3.3336 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 3.2481 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6721 2.0711 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 0.3342 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5844 -2.2791 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 51 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 48 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10E,12E)-9-oxooctadeca-10,12-dienoic acid
4.2 InChl
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+
4.3 InChlKey
LUZSWWYKKLTDHU-SIGMCMEVSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(=O)CCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C/C=C/C(=O)CCCCCCCC(=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
