3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 1 0 0 0 0 0999 V2000
-5.2879 -2.5592 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 1.1742 1.1852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 3.2219 1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 0.8194 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 -0.2707 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0438 2.2596 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2368 -1.7128 -0.2089 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0592 3.3013 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5007 4.7132 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9022 -2.1733 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8693 -2.6245 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 2.9742 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0624 2.4840 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5772 2.1736 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3552 1.0437 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 -3.0548 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 -1.3581 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4192 0.0801 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7171 -3.9473 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 -3.5066 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 -2.2542 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 -3.0512 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 2.2675 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 0.7182 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 0.6442 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6007 -0.0530 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6066 -0.2003 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1230 2.3602 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0420 2.4584 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2472 -1.7758 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 3.1182 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 3.2109 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4814 4.9376 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7834 5.4428 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5639 4.8439 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8004 -2.1354 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0697 -3.4706 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9614 -2.6728 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0176 2.9096 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 4.0349 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9429 2.6452 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9289 3.0827 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7029 1.1208 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 2.5617 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 0.7901 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5308 -2.9961 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9346 -1.4904 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6121 -1.6589 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 0.3376 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6454 -3.9904 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 -4.9681 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3313 -3.5694 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3433 -2.2527 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0909 -3.0619 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3004 1.2454 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 37 1 0 0 0 0
2 23 1 0 0 0 0
2 55 1 0 0 0 0
3 23 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 10 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 2 3 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 23 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 2 3 0 0 0
15 45 1 0 0 0 0
16 20 2 3 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 2 3 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/t19-/m0/s1
4.3 InChlKey
JSFATNQSLKRBCI-IBGZPJMESA-N
4.4 Canonical SMILES
CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC[C@@H](C=CC=CCC=CCC=CCCCC(=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
