3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 1 0 0 0 0 0999 V2000
0.4420 1.0853 1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 -4.3083 1.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0463 -2.3457 1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8058 1.9641 1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4359 0.5751 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 1.9313 2.5481 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6918 0.5817 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 3.3209 2.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2578 -0.7912 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 -1.5779 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 -0.7824 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6477 -0.0455 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9591 -1.2651 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 -2.2945 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 1.4441 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5307 -1.6364 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8351 1.8220 -2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 2.2770 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6044 0.2477 -2.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4790 -0.9611 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 2.2083 -1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 1.5068 -2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7547 -2.9561 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 2.3654 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 2.6401 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6896 0.1689 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 -0.1040 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7757 1.5331 3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4773 1.0807 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4663 1.1939 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 4.0238 3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 3.2889 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 3.7088 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9573 -1.1684 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3858 -2.5646 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7002 -0.3990 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0114 -0.5538 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 -0.3393 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6763 -0.3878 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2147 1.0709 2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2891 -1.8385 -2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 -0.2157 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 -2.7012 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3816 -2.5367 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 1.8580 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3401 -2.5232 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 0.7575 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0832 2.3396 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9002 3.3433 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2255 0.2560 -3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 0.2008 -3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5212 -1.3086 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2884 3.1318 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 1.8727 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1385 -4.7285 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 40 1 0 0 0 0
2 23 1 0 0 0 0
2 55 1 0 0 0 0
3 23 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
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 2 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 23 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 2 0 0 0 0
15 45 1 0 0 0 0
16 20 2 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 2 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1
4.3 InChlKey
XFUXZHQUWPFWPR-DZBJBCEBSA-N
4.4 Canonical SMILES
CC(CCCC=CCC=CCC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
C[C@@H](CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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
