3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
-6.3629 -0.0474 -0.6009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6596 -1.5370 -0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8018 1.4815 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7108 0.3644 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 1.0668 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1929 0.7293 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 2.2125 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5326 2.7910 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 2.4139 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2926 -1.7734 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 -2.6170 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0608 -0.4166 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 -0.4272 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 1.9683 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2367 -2.3859 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9613 0.7322 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6141 -1.7873 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1847 -2.7682 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1846 1.8178 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8736 2.3412 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 0.0462 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 -0.5103 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 0.2497 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 0.6722 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5617 1.0473 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3110 1.5582 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2181 2.6066 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0189 3.6224 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 1.7027 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0936 3.3169 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 -1.7028 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 -0.7497 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 -2.1477 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 -3.6126 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1890 -0.4096 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0747 -0.3158 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2617 2.7048 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6423 -3.3668 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0318 0.5515 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 -2.2981 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0854 -1.7940 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 -3.3395 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7414 -3.3021 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9242 -0.7845 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 44 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6Z,9Z,12Z)-hexadeca-6,9,12-trienoic acid
4.2 InChl
InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,7-8,10-11H,2-3,6,9,12-15H2,1H3,(H,17,18)/b5-4-,8-7-,11-10-
4.3 InChlKey
SBEXLJDCZSJDLW-YSTUJMKBSA-N
4.4 Canonical SMILES
CCCC=CCC=CCC=CCCCCC(=O)O
4.5 lsomeric SMILES
CCC/C=C\C/C=C\C/C=C\CCCCC(=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
