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
3.7123 -0.3880 2.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6011 -2.7428 -0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8759 -1.7570 1.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6077 0.8893 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4938 1.4109 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5664 -0.0259 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 2.2996 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6607 -0.5738 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6092 -1.4577 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0788 -0.0188 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0174 -1.5790 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4212 2.8477 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6821 0.0836 0.7658 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5777 -3.0011 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6382 -1.4612 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5192 3.7457 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2197 1.5135 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9707 -3.0676 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6513 3.3186 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0873 1.9413 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7449 -1.9773 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1638 1.7343 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1669 0.3384 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9503 0.5656 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9337 1.9791 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0075 -0.8602 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0225 0.5314 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0671 1.7205 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 3.1316 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2053 0.2593 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2072 -1.1461 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9213 -2.0896 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6249 -1.8551 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7874 0.5981 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0560 0.3738 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9982 -1.2285 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6937 -0.9098 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8851 3.4490 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0923 2.0387 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9783 -0.5485 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6187 -3.3506 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9120 -3.6797 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1055 -2.3213 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0938 -0.8888 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 4.7948 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 2.2213 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6673 -2.4215 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3538 -4.0920 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9567 -2.7534 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2723 4.0358 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4759 1.2033 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4052 0.0996 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3330 -3.0940 0.0841 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 21 1 0 0 0 0
2 53 1 0 0 0 0
3 21 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 12 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 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 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 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 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 2 0 0 0 0
16 45 1 0 0 0 0
17 20 2 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9Z,11E,13R)-13-hydroxyoctadeca-9,11-dienoic acid
4.2 InChl
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m1/s1
4.3 InChlKey
HNICUWMFWZBIFP-PIHGWCCBSA-N
4.4 Canonical SMILES
CCCCCC(C=CC=CCCCCCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC[C@H](/C=C/C=C\CCCCCCCC(=O)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
