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
2.2409 3.7012 -0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1777 -1.1016 0.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4696 -2.5450 -0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 1.7948 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1942 0.5561 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8132 1.4907 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7020 0.8057 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0435 2.7502 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5391 -0.4726 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5448 2.4737 -0.2710 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0233 -0.1701 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 1.4572 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6589 -2.4850 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3843 -1.1402 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1389 -2.3615 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9014 -1.2552 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 0.3223 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8712 -1.4132 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 -1.8208 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1094 -0.6653 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6255 0.0785 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 2.2497 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6157 2.5360 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 0.0687 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8998 -0.1614 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5193 0.7304 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 1.0616 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0106 1.4858 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9048 1.3222 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 3.2075 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 3.5036 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2001 -1.1775 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3841 -0.9640 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 2.1549 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1790 0.2744 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3647 0.5349 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 1.6745 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0511 -3.1811 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8761 -2.9251 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9899 -0.4472 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1818 -0.6932 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6930 -3.3577 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 -1.7621 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1251 -1.7065 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3009 -1.9332 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9326 4.3372 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 0.1281 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9931 -2.4541 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 -0.4463 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2777 0.7696 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4555 0.5430 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7032 -0.0630 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7551 -1.8926 0.0825 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 0 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 0 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
(9R,10E,12Z)-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)/b8-6-,14-11+/t17-/m0/s1
4.3 InChlKey
NPDSHTNEKLQQIJ-WXUVIADPSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(CCCCCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\C=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 地骨皮 |
root - bark of Chinese Wolfberry |
Cortex Lycii Radicis |
7. 相关靶点
8. 相关疾病
