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
-0.3799 -2.7745 -1.7964 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2271 -1.6404 -2.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 2.1984 -2.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 1.6411 -3.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1716 0.3851 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7043 1.3075 2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1152 -1.1019 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 2.7908 1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5453 -1.9971 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3929 -3.2867 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 -2.9721 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 -2.4388 -0.4069 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2573 3.7129 2.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4015 2.0243 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1157 2.2974 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0381 -2.7194 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0985 2.2903 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 2.0147 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 0.2792 1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9154 -1.8373 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3020 1.1530 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0664 -1.1965 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2420 -2.1346 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7968 2.0044 -2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1985 0.6529 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5503 0.5599 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6786 1.0386 2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3310 1.1405 3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1090 -1.3208 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7906 -1.2810 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7740 3.0680 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1355 2.9594 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 -1.8410 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2180 -4.3517 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 -3.1843 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1651 -3.5676 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 -1.3746 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2176 3.4910 3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 4.7573 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8692 3.6005 3.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5701 0.9809 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8413 2.6464 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9918 3.3541 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6346 1.7202 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3460 -3.7638 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 1.6470 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2788 3.3383 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 2.5852 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7454 0.4553 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3167 0.6055 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 -0.8025 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3682 1.0838 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0509 -1.5251 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5769 -3.1672 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6095 -1.2213 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5804 2.0105 -3.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 12 1 0 0 0 0
2 55 1 0 0 0 0
3 24 1 0 0 0 0
3 56 1 0 0 0 0
4 24 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
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 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 13 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 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 2 0 0 0 0
16 45 1 0 0 0 0
17 24 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 2 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 2 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+
4.3 InChlKey
ZIOZYRSDNLNNNJ-VXBMJZGYSA-N
4.4 Canonical SMILES
CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)OO
4.5 lsomeric SMILES
CCCCC/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)OO
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
