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
-1.1007 5.2953 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2606 -2.8159 0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3439 -3.4967 -0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5760 2.0239 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 0.6425 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 2.2673 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 0.3071 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6546 3.6699 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0279 -1.0568 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7758 3.9590 -0.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4690 -1.2962 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 3.0261 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3494 -1.7778 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3955 -2.7169 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4994 -0.3270 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2440 -4.1693 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 2.2542 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9747 -2.6517 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4593 0.5873 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 1.3870 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2631 -5.1114 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2312 2.7925 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 2.1319 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 -0.1227 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 0.5603 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 2.1437 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4907 1.5051 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 0.3417 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2105 1.0875 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3281 4.4241 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 3.8032 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9694 -1.1154 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3759 -1.8463 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 3.9170 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1238 -0.5339 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 -1.2370 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8381 3.0133 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4274 -1.8169 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3465 -2.1418 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3190 -2.6761 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3988 -2.3588 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4542 -0.2935 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4887 0.0475 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2371 -4.5254 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3373 -4.2164 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9918 5.4909 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5593 2.2735 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4293 0.5941 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 1.3865 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1722 -5.1194 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2827 -4.8078 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1089 -6.1323 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6176 -3.6910 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 46 1 0 0 0 0
2 18 1 0 0 0 0
2 53 1 0 0 0 0
3 18 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 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 2 3 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 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 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
19 20 2 3 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S)-9-hydroxyoctadeca-10,12-dienoic acid
4.2 InChl
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/t17-/m1/s1
4.3 InChlKey
NPDSHTNEKLQQIJ-QGZVFWFLSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(CCCCCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCCC=CC=C[C@H](CCCCCCCC(=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
