3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 1 0 0 0 0 0999 V2000
5.1065 2.2333 -1.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1862 -0.8356 -1.8636 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8309 1.3654 -1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 1.4777 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0841 0.3379 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9151 0.9474 1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3744 0.8186 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 2.0883 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 -2.5472 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9211 -2.9413 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1987 -0.3127 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5862 -2.1188 -1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 -3.2973 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2320 1.5640 2.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0232 -1.7579 -1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 0.5862 -2.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7656 1.8087 -1.4263 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4278 -0.5526 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 -3.6097 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4697 0.1994 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3682 1.3818 2.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 1.4914 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 1.6729 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9999 2.1871 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7846 2.0245 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3354 -0.3536 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4983 -0.2339 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 0.3780 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 0.2493 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 1.3562 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 1.5473 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 2.6329 3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 2.8326 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 -1.7253 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 -3.3933 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6377 -3.7925 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2607 -2.1096 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6111 -0.8215 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4684 -1.0346 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 -2.9642 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8626 -1.3423 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 -4.1624 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9973 -2.4616 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 1.3052 3.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7702 -2.5292 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 0.3444 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 0.8739 -3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1004 2.6292 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4901 -0.3914 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 -4.4578 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9242 -3.8638 3.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4114 -2.7476 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 0.9901 2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5039 1.0928 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 2.0533 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2657 3.0320 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0223 -0.5327 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 56 1 0 0 0 0
2 20 1 0 0 0 0
2 57 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 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 20 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 21 2 0 0 0 0
14 44 1 0 0 0 0
15 18 2 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 22 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
22 23 2 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8Z,10E,12S,14Z)-12-hydroxyicosa-8,10,14-trienoic acid
4.2 InChl
InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1
4.3 InChlKey
YYIXZLMPKIFFGQ-ONNNWOQGSA-N
4.4 Canonical SMILES
CCCCCC=CCC(C=CC=CCCCCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\C[C@@H](/C=C/C=C\CCCCCCC(=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
