3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
-0.9155 -3.5918 -0.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 -2.7781 1.6351 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4716 -1.5568 0.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 -1.7074 -1.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 -2.2663 -0.3442 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0071 -1.9059 0.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5401 -2.1387 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8017 -2.0286 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3433 -2.0510 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 -1.8833 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4426 -1.3185 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 -0.0441 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3189 -1.7231 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0970 0.8083 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4890 2.0309 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 2.3987 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0456 1.6878 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3810 2.5379 -1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 3.5288 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6501 3.3587 -1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3961 2.5675 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0365 2.4651 2.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7388 2.0937 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8865 1.5161 2.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7393 -1.5916 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 -0.8845 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6553 -3.0036 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4953 -1.2428 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 -1.1684 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 -2.9098 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 -3.1079 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 -1.7274 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0834 -1.0073 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2962 -2.7724 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 -1.8610 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1675 -3.7655 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0684 -3.6928 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5922 0.3996 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8668 1.1473 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 0.2734 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 2.6918 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2441 -1.4353 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 3.3198 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 1.3651 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 0.7619 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7711 2.4847 -2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 4.5482 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5014 3.4810 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 3.9311 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 2.2641 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 2.4137 3.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6811 3.5011 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 1.4068 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2148 0.4717 2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 1.6346 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4863 1.7209 3.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 36 1 0 0 0 0
2 6 1 0 0 0 0
2 37 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-
4.3 InChlKey
VPXVODYVPILPRC-LTKCOYKYSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC(C(CCCC(=O)O)O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CC(C(CCCC(=O)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
