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
-3.0406 -1.2996 -1.9933 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6619 -0.7855 0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 0.0887 2.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3707 -1.1349 0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5092 -1.2970 -0.6695 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3078 -0.3383 0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4581 -2.7550 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 1.1030 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3431 -3.5663 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7105 2.0962 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 -3.1300 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0937 -3.7314 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 -2.3341 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8329 2.7428 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 -1.7008 1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 2.5559 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 3.5210 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6719 -0.9071 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 3.2568 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1470 1.9658 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 2.1801 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3290 1.5900 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8200 0.6346 -2.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 1.2449 -3.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 -0.9056 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8850 -0.3787 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 -2.7672 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4042 -3.2626 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0313 1.1970 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3354 1.3569 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5982 -4.0792 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7719 2.2863 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7855 -3.9395 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1801 -2.4750 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 -4.3788 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5273 -1.5469 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5045 -2.9915 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4401 -1.8181 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1249 -0.2283 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2091 3.4512 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 -2.4683 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 -1.0259 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 1.5125 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 2.7484 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1866 4.4984 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 4.0128 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 1.2758 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0345 1.5011 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 2.8443 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3897 1.8272 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6418 -0.0539 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 -0.0069 -1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7288 0.5989 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0134 0.4586 -4.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4624 1.8995 -3.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 1.8373 -4.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 38 1 0 0 0 0
2 6 1 0 0 0 0
2 39 1 0 0 0 0
3 18 1 0 0 0 0
3 53 1 0 0 0 0
4 18 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 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 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 12 2 0 0 0 0
9 31 1 0 0 0 0
10 14 2 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 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
(5Z,11Z,14Z,17Z)-8,9-dihydroxyicosa-5,11,14,17-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(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-,12-9-,13-10-
4.3 InChlKey
NXFSSCYFERVGJQ-JJUYGIQRSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC(C(CC=CCCCC(=O)O)O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\CC(C(C/C=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
