3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
5.3348 1.6263 -2.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4406 -0.0103 -0.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9319 -1.7106 -0.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 0.6708 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3742 1.7768 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8321 1.1990 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0529 1.2459 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 0.0590 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0656 2.3841 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2246 0.5901 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 1.8334 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8409 1.5792 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2826 0.7569 -0.8704 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4566 2.1458 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 -3.3786 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 -2.7831 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3737 -0.4150 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 -2.3700 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5229 -1.6651 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1965 -0.5204 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3298 -3.0142 2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4016 -0.0066 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 0.0749 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 2.3516 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4140 2.4726 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8366 1.9004 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1526 1.7577 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1055 0.5788 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 0.6416 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8225 -0.6379 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4773 -0.5123 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9814 3.0719 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8451 2.9609 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2174 1.2833 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5809 1.1190 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 1.1448 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9262 0.9635 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5278 2.4259 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3049 0.4000 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 2.8439 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6741 -3.7733 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 -4.2318 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 -3.5737 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7958 -2.4513 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -0.2011 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 -1.5353 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 -1.9523 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3766 -1.9011 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 -3.8321 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0554 -3.4152 2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 -2.2759 2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6217 1.0983 -2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0957 -0.7111 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 20 1 0 0 0 0
2 53 1 0 0 0 0
3 20 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 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 20 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 2 3 0 0 0
11 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 17 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 3 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12-hydroxyoctadeca-9,13-dienoic acid
4.2 InChl
InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,11-12,14,17,19H,2-8,10,13,15-16H2,1H3,(H,20,21)
4.3 InChlKey
VCGWSRUBSQIDEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC=CC(CC=CCCCCCCCC(=O)O)O
4.5 lsomeric SMILES
-
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
