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
5.0906 -1.4035 -0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -2.2175 1.8389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 2.6824 -2.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3827 1.1420 -1.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4150 -0.4859 0.1499 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6366 0.5300 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 1.6056 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4751 -1.2707 1.0852 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1862 2.6650 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8228 2.2796 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2353 1.6922 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4021 -2.0030 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6057 3.0253 2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 0.9103 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 2.0688 -1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1927 3.5770 2.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8949 0.3561 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0898 -1.8044 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2356 -0.8680 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2672 -1.8354 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 -2.5118 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6241 -2.8106 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2470 -2.3098 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 -3.0137 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1840 0.0182 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3548 1.0310 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9565 0.0080 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 1.1367 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 2.1116 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -0.5910 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9257 3.1528 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 3.4325 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 1.4633 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 2.9543 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3979 1.0378 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9663 2.5069 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3225 3.8504 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7879 2.3506 3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3599 1.5789 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 0.1265 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7303 -2.7368 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6875 -0.8871 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7239 -2.7738 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 4.2889 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 4.0983 3.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5477 2.7729 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6636 0.9959 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7629 -1.0764 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2677 -1.1915 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 -2.4322 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5421 -1.3037 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 -3.2443 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3132 -3.4245 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5310 -1.5725 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 2.2902 -3.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0134 -3.7649 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 42 1 0 0 0 0
2 8 1 0 0 0 0
2 43 1 0 0 0 0
3 15 1 0 0 0 0
3 55 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 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 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 18 2 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 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 19 2 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 2 0 0 0 0
21 52 1 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6R,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-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/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1
4.3 InChlKey
UVZBUUTTYHTDRR-NSEFZGNTSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](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
