3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 1 0 0 0 0 0999 V2000
-2.1445 -2.9135 2.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2435 1.0184 -1.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 -0.6249 -0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1672 -1.3977 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6462 -1.2439 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8617 -0.4598 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 -2.1616 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 -0.6018 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 -1.9989 1.7028 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0842 0.3106 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 2.3640 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 2.6446 1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 -2.3383 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 2.4395 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1236 2.6350 2.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5815 0.1701 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0936 -1.5827 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2622 2.2342 -1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0216 2.9899 3.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9916 1.3123 -2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8782 0.2611 -1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7020 -1.9411 -1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 -1.1156 -2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 -1.1808 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 -2.4361 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3753 -0.2058 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3144 -1.4571 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5954 0.5782 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4893 -0.6612 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 -3.2077 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 -1.9884 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7550 -0.3902 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6488 -1.6459 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 -0.9841 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8220 1.3547 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7816 0.0533 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 1.3706 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0928 3.0874 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0197 3.6221 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1499 1.8980 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 -3.3375 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 3.4350 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7647 1.7299 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4640 3.3470 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3157 1.6478 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7635 -2.6745 3.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2962 -0.5976 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6916 2.9317 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3675 3.9932 3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 2.9675 3.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 2.2782 4.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9582 1.3357 -3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9672 0.3269 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8991 0.4600 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4798 -2.9223 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9259 -1.4465 -3.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2164 0.9161 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 46 1 0 0 0 0
2 16 1 0 0 0 0
2 57 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 2 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 22 1 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 2 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid
4.2 InChl
InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+/t19-/m1/s1
4.3 InChlKey
SKIQVURLERJJCK-RDCCVJQZSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\C=C\[C@H](CCCCCCC(=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
