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
2.4608 -1.4754 -2.5217 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 -2.6859 -1.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 -0.8101 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7224 -1.6584 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 -0.9217 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7722 -1.3983 1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9603 -0.1112 -2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 -2.2999 2.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6454 -0.8904 2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4112 -1.6071 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8186 2.9192 2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 3.5012 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5130 1.1536 -2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1273 1.9132 -1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7588 0.6043 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 -1.2012 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 1.4228 2.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 3.0688 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 2.3615 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8261 -1.8851 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2787 -1.0945 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7107 0.2393 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7532 -1.5088 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6462 -2.7159 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 -1.9724 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3431 -0.6930 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7368 -1.5469 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8614 -0.3514 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2395 -0.5766 -3.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 -1.2239 3.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5943 -1.2011 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4860 -1.4245 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 -2.6894 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3120 -2.0691 3.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8963 -3.3531 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0335 -2.1619 3.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8664 3.2367 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3005 3.3424 2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8756 3.2744 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2642 4.5953 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4418 1.6715 -3.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3139 1.3582 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 2.8010 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 1.0240 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 -1.4519 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1440 -0.1231 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2946 1.0024 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9365 3.3540 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 2.1018 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 -1.9048 -3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 50 1 0 0 0 0
2 20 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 2 0 0 0 0
7 29 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5E,9Z,12Z)-octadeca-5,9,12-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/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13+
4.3 InChlKey
HXQHFNIKBKZGRP-OXXZWVFOSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCC=CCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\CC/C=C/CCCC(=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
