3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 0 0 0 0 0 0999 V2000
-4.3676 2.6894 -0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1901 0.7496 -0.8044 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7284 1.9929 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 2.7920 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9574 2.8094 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7613 1.9371 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 2.0830 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 2.7117 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5747 1.5845 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2486 1.9060 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7713 0.2934 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 -0.8129 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 -2.1630 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0994 -2.6889 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8785 -1.9775 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 2.0705 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9039 -1.7106 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9867 -2.8962 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3738 -2.1187 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 -1.9838 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 -2.8904 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 -1.9999 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 -2.3774 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6412 1.1267 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 1.6074 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 3.1502 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5114 3.6750 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 3.7196 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8291 3.1453 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8577 1.0628 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5636 1.5519 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0967 2.7963 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3545 1.3120 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9752 3.5986 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3146 3.0346 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6344 2.3243 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0023 0.0363 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1194 -0.5807 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7600 -0.9259 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1416 -2.7676 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9666 -3.6856 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1223 -1.0112 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4704 -2.5724 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4222 1.7590 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8291 1.2159 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3670 2.8058 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 -1.1250 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2741 -3.5719 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 -3.5653 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0156 -1.8533 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9281 -1.2855 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5608 -3.8866 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6934 -3.0586 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2183 -1.2857 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0316 -2.2377 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1936 -1.4177 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4870 -3.0898 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 2 0 0 0 0
9 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 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 19 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 2 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
4.2 InChl
InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14H,3,6,9,12,15-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-
4.3 InChlKey
OHQGIWOBGITZPC-GJDCDIHCSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC
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
