3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 59 0 1 0 0 0 0 0999 V2000
-3.3559 -3.0580 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 -2.8452 -1.7284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5149 -1.3429 0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9451 0.6903 -0.7305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6180 -1.8342 -0.5161 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1077 -2.1473 -0.5322 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1034 -1.0015 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 -3.0005 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 -0.3549 -1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8031 -2.9279 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6102 0.8632 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 -2.0263 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 1.7313 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6354 -0.9743 2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5343 1.9736 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2225 -1.4715 3.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 2.6524 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 3.2567 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2452 3.0152 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0585 2.7280 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 1.0362 -1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 2.6153 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 1.8799 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 0.9976 -1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6996 -0.2400 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1605 -0.2153 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8459 -1.3091 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 -1.1942 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3477 -0.2633 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1996 -1.6567 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2293 -2.6925 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9387 -4.0536 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3211 -0.9210 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4276 -3.6509 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 -2.8382 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1929 -2.9483 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 1.2502 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 -2.0581 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5744 2.6907 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4967 1.3245 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2873 -0.1003 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2435 -0.6229 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3863 1.5900 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0960 -1.7675 4.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2976 -0.6771 4.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4512 -2.3319 3.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 2.7860 2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4043 4.3268 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4242 3.2095 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2452 3.4297 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 3.8540 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 2.4312 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5588 1.8979 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 1.1319 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9635 2.2122 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 1.7663 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5042 0.2054 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1136 -0.3431 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5283 -1.1162 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4620 -1.3339 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 35 1 0 0 0 0
2 6 1 0 0 0 0
2 36 1 0 0 0 0
3 26 1 0 0 0 0
3 60 1 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 7 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
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 2 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 2 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 2 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7Z,10Z,13Z,19Z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid
4.2 InChl
InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12-
4.3 InChlKey
YXQCSWUATWXVGK-ZYADFMMDSA-N
4.4 Canonical SMILES
CCC=CCC(C(CC=CCC=CCC=CCC=CCCC(=O)O)O)O
4.5 lsomeric SMILES
CC/C=C\CC(C(C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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
