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
5.1607 1.1192 -1.4843 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1388 -2.5855 -0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0396 -2.4936 1.1914 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 0.9718 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3167 1.9628 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 0.3991 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2103 2.5107 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1644 -0.6165 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0142 -1.6748 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5731 -0.4106 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4656 -2.8055 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 3.5268 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0921 0.6955 -0.6416 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8376 -4.0915 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2700 -1.1643 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7259 4.0879 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 1.8974 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2872 -5.1762 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9597 3.5716 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 2.4144 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1595 -2.1389 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6737 1.4713 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5938 0.1539 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 1.4689 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9281 2.7912 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8295 -0.0827 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9208 1.2154 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 1.6790 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6595 2.9827 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6104 -0.1436 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5417 -1.4426 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8350 -1.4306 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1812 -2.0325 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7701 -0.6700 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4225 -0.0505 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3258 -2.4614 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6616 -3.0227 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9673 4.3661 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 3.1018 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 0.3115 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9763 -4.4522 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6429 -3.8881 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8265 -1.6810 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8940 -0.3397 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4662 4.9509 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 2.3646 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4914 -5.4231 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5486 -6.0870 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1672 -4.8562 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 4.0374 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 1.9173 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9118 1.3714 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7341 -3.2233 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 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 12 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 15 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 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 2 0 0 0 0
16 45 1 0 0 0 0
17 20 2 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 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
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
4.2 InChl
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
4.3 InChlKey
HNICUWMFWZBIFP-IRQZEAMPSA-N
4.4 Canonical SMILES
CCCCCC(C=CC=CCCCCCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC[C@@H](/C=C/C=C\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
