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
-3.5246 -3.1891 0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 1.1895 2.9318 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 2.1020 3.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0379 -0.7298 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 -1.4534 -1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 0.6159 -1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 -2.7937 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4909 1.3687 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 -2.7925 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 2.5236 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6772 -2.0688 0.1767 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3472 2.6932 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 -0.7757 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0491 1.9446 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 -2.6362 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 1.0139 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 -2.2761 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 3.2654 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3816 -0.3299 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 -2.4381 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 2.5151 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0832 0.4686 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1337 1.7828 2.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9078 -0.5573 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9192 -1.3727 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9265 -0.8053 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9459 -1.6350 -2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4709 0.4537 -2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4104 1.2478 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3945 -3.4510 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 -3.2943 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4098 0.7828 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6316 2.3185 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3364 1.5854 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1482 -2.9183 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4502 3.4951 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1005 1.8717 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 -2.0505 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 1.7440 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4451 3.3807 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 0.0207 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9073 -0.9474 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 0.9588 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 2.6036 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 -2.6508 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4355 0.6879 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9534 0.5961 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7553 4.3478 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 -2.3069 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 -0.6980 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 -2.4025 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6135 3.0287 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8746 0.7233 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0681 -3.9872 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3808 1.0574 3.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 54 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
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 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 15 2 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 19 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 20 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 2 0 0 0 0
17 49 1 0 0 0 0
18 21 2 0 0 0 0
18 48 1 0 0 0 0
19 22 2 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,11S,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+/t19-/m1/s1
4.3 InChlKey
GCZRCCHPLVMMJE-YZGNWCGPSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(CC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\C=C\[C@H](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
