3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 51 0 1 0 0 0 0 0999 V2000
0.0813 1.7876 -1.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7324 2.3058 -3.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7997 -2.5757 -0.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9995 -1.4702 -1.9377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4477 1.6291 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 2.8832 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 1.6701 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1124 2.8321 -0.9691 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9641 0.4303 2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1121 -2.5187 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 -2.0579 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2725 2.6809 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 0.4872 3.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 -2.0480 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4428 -2.5610 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8972 -2.5665 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 1.6742 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 -0.6048 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0464 -1.9226 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 1.5446 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1378 0.5407 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7994 -2.1405 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4632 0.7454 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6216 1.4917 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 3.7679 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 2.9857 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7480 2.5621 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5919 1.7779 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2585 3.7864 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1544 0.3458 3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9330 -0.4697 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8388 -2.1708 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1426 -3.6157 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3002 -0.9623 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4324 -2.3928 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 3.4764 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 0.5357 2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3547 1.3636 3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 -0.4064 3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8326 -2.4145 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 -0.9601 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3464 -2.1699 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 -3.6557 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9347 -3.5239 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0395 0.9039 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3756 -0.5451 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0793 -0.5848 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9799 -2.3697 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 2.3323 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9235 0.5592 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5112 1.7545 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6813 -2.2917 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
2 51 1 0 0 0 0
3 22 1 0 0 0 0
3 52 1 0 0 0 0
4 22 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 12 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 2 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6Z,9Z,11E,13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
4.2 InChl
InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1
4.3 InChlKey
LYFGXCQTRBQQMX-KYLWABQHSA-N
4.4 Canonical SMILES
CCCCCC(C=CC=CCC=CCCCCC(=O)O)OO
4.5 lsomeric SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\CCCCC(=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
