3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
-2.7729 3.1032 1.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5222 2.7324 -1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9208 -2.4711 -0.9519 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6670 -2.7035 -0.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 1.8061 0.9594 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1474 1.3177 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2433 -0.0877 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 1.8779 -0.3311 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6635 -0.6071 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6382 -2.2962 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0958 -2.0014 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4900 2.3992 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6785 -1.7196 1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1031 -2.5347 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6742 -2.0206 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7721 -1.9733 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 -2.2632 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 1.7100 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2077 -1.1704 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6213 -0.0833 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9549 2.2167 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5305 1.2755 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 1.5235 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4186 1.9700 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 1.1344 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 1.3298 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6679 2.0371 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7386 -0.1033 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6927 -0.7834 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8154 0.8835 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1912 0.0335 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2026 -0.5972 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 -1.8644 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4910 -3.3798 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 -0.9245 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 -2.4558 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -2.1720 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8403 -0.6414 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 -3.6249 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8573 -2.1749 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 3.3950 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2901 3.0281 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 2.7310 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9761 -3.0459 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4394 -1.5544 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 -1.5073 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0296 -2.9925 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5413 0.7205 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2388 -1.0539 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 -0.3639 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3009 0.0315 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 3.1969 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4838 1.7376 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 0.5526 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9103 -3.3948 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5304 2.9449 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 42 1 0 0 0 0
2 8 1 0 0 0 0
2 43 1 0 0 0 0
3 15 1 0 0 0 0
3 55 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 7 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 12 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 18 2 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 2 0 0 0 0
21 52 1 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
4.3 InChlKey
UVZBUUTTYHTDRR-WAQVJNLQSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]([C@H](CCCC(=O)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
