3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 59 0 1 0 0 0 0 0999 V2000
-2.6628 -4.5939 1.7143 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4330 -1.7283 -0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7437 -0.2344 -1.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9350 2.0161 2.6996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3892 -2.7981 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8592 -3.2064 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 -3.9349 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 -2.0490 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 -3.5140 1.0847 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2394 -2.4634 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6627 -3.0794 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1326 -1.3457 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 -1.8823 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 -1.5392 -1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5466 3.2165 2.0356 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9643 3.1935 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4092 -0.3425 -1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 0.8300 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3696 2.1065 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3631 3.4541 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 2.3399 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3258 3.6765 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2947 2.6273 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9564 2.1300 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0150 2.9061 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7121 4.2149 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0303 -2.4330 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3205 -1.9572 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 -4.0161 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2130 -3.6112 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1082 -4.3257 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4678 -4.7761 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 -1.2206 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4452 -1.6670 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9912 -2.6832 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 -3.3008 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5793 -2.7802 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6946 -3.8340 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 -4.7748 2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 -1.1487 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 4.0394 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 -2.2919 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 2.9991 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 4.1859 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 -0.1966 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0249 -1.0071 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 1.0775 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1511 4.3875 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 0.6038 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5768 0.9976 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 1.4746 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5767 4.4297 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 3.5851 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5041 1.6967 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4033 2.4888 -2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7576 3.8302 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 1.9457 3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 3.5142 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8805 5.1697 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8245 4.3756 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 39 1 0 0 0 0
2 12 1 0 0 0 0
2 46 1 0 0 0 0
3 12 2 0 0 0 0
4 15 1 0 0 0 0
4 57 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 2 0 0 0 0
11 38 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
14 17 2 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 24 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
20 23 2 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 25 2 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-8,10,13,15,19-pentaenoic acid
4.2 InChl
InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+/t20-,21+/m0/s1
4.3 InChlKey
JUBMLVBCKBUAQW-STWMVWSJSA-N
4.4 Canonical SMILES
CCC=CCC(C=CC=CCC=CC=CC(CCCCCC(=O)O)O)O
4.5 lsomeric SMILES
CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCCC(=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
