3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
-4.3336 -1.4730 2.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 1.3143 0.7521 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8200 0.7311 -1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 -2.4349 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 -1.5128 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3285 -1.9247 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 -1.9358 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 -2.7991 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5670 2.0161 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7754 3.0421 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3095 -0.9955 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0251 2.4505 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 -2.4714 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1218 -1.2764 0.7614 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5773 0.1463 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6887 2.6503 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6626 -1.4984 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7955 1.4661 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4880 0.4386 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 3.6538 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2375 0.4127 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 -2.4858 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8651 -3.4506 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 -1.4653 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 -0.4973 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2138 -0.8991 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2276 -1.8816 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4127 -2.9409 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3697 -2.0089 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7059 -2.7841 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6131 -3.8378 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 1.0485 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0979 1.8919 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2536 3.1714 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8170 4.0157 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 -0.9536 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3077 -1.3872 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 3.4157 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4939 2.6439 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9524 -3.1147 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7436 -2.0099 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6271 0.2630 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 0.8509 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7356 1.6714 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1778 2.5376 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9562 -0.8567 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 1.5974 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0224 -0.2217 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0353 3.7613 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 4.6372 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 3.3231 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2857 -1.3717 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6769 2.2310 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 52 1 0 0 0 0
2 21 1 0 0 0 0
2 53 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 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
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 2 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
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8E,12Z)-10-hydroxyoctadeca-8,12-dienoic acid
4.2 InChl
InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11-12,15,17,19H,2-7,9-10,13-14,16H2,1H3,(H,20,21)/b11-8-,15-12+
4.3 InChlKey
XUDNDTZOWNNWHA-UEAALKJISA-N
4.4 Canonical SMILES
CCCCCC=CCC(C=CCCCCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\CC(/C=C/CCCCCCC(=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
