3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 1 0 0 0 0 0999 V2000
0.7830 3.0197 1.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5678 -1.7733 -0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8305 -0.8533 1.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 0.6791 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7979 0.4125 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3489 1.1533 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9121 -0.1347 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 1.3757 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2233 -0.4018 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1168 1.8188 0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3562 -0.9693 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3590 2.0045 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6396 -1.1614 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 1.3526 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6694 1.5868 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8347 0.9375 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0828 -0.1024 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7505 -1.4800 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6501 -2.4688 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1005 -2.3209 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3560 -2.6746 1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 1.4292 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1799 -0.2408 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 1.3427 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6078 -0.3029 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1683 0.4065 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6478 2.0821 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1044 0.5765 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5734 -1.0671 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 2.1448 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 0.4535 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0244 -1.0933 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5594 0.5355 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 1.0513 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0489 -1.9402 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5618 -0.2884 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 2.7572 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5531 3.2763 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5759 0.6070 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5740 2.3218 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4075 -1.9262 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6462 1.1572 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5175 0.0876 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1228 0.0064 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7158 -1.6888 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3160 -3.4433 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6722 -3.0077 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4925 -1.3260 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0264 -3.6948 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4265 -2.6111 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8322 -1.9905 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 38 1 0 0 0 0
2 13 1 0 0 0 0
2 41 1 0 0 0 0
3 13 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 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 37 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid
4.2 InChl
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1
4.3 InChlKey
RIGGEAZDTKMXSI-MEBVTJQTSA-N
4.4 Canonical SMILES
CCC=CCC=CC=CC(CCCCCCCC(=O)O)O
4.5 lsomeric SMILES
CC/C=C\C/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
