3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 1 0 0 0 0 0999 V2000
-4.7098 2.3351 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6584 1.4180 -0.5307 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9485 -0.6647 1.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1521 0.7342 -0.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 3.5868 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 3.1687 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 2.4324 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0558 2.0397 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 2.9026 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5092 1.7086 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4269 1.7745 -0.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0670 0.6409 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1624 0.6682 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1854 -4.2582 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0560 -3.2218 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5525 -3.6425 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 -3.8288 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9900 -0.6131 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4884 0.2732 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 -2.9758 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7714 -1.6750 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 -2.8031 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 4.3828 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0177 4.0179 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5056 2.8678 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1105 4.0537 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 1.9836 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6799 1.6564 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 1.1293 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9858 2.3234 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6783 3.7058 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4244 3.3531 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1223 2.6157 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.3635 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4216 1.3982 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0500 1.0127 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 -0.2639 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1392 0.9446 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9478 -5.0308 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 -4.7622 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 -2.4511 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 -2.7161 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 -4.4402 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8346 -2.9608 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 -4.3432 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 -4.5882 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0230 -0.8667 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 -3.6440 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 -1.3839 2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2213 -2.0337 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 -2.3149 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 -3.2866 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9372 0.9982 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8732 -0.9246 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 11 1 0 0 0 0
2 53 1 0 0 0 0
3 19 1 0 0 0 0
3 54 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 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 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 2 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
20 21 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid
4.2 InChl
InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+
4.3 InChlKey
JGUNZIWGNMQSBM-ZJHFMPGASA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(CCCCCCCC(=O)O)OO
4.5 lsomeric SMILES
CCCCC/C=C\C=C\C(CCCCCCCC(=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
