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
5.2829 -0.7802 -0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8917 -0.2269 1.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6867 -1.4133 -0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9028 -0.4243 -0.4938 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8439 0.9871 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2320 -1.4845 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5527 2.0827 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 -2.7507 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 2.3084 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 -3.0183 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 -0.2950 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6617 -2.0771 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8296 0.3705 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9111 0.0954 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7681 1.8711 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0508 -2.1314 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1862 2.2484 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 2.7084 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 0.2439 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1551 -1.1495 2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 2.1628 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6968 1.2712 2.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2407 -0.5987 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 -0.4122 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 0.9626 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 1.2725 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8812 -1.7363 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3055 -1.0965 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4879 3.0203 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6190 1.8495 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7685 -3.4905 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4414 3.1636 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 2.5173 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1033 1.4381 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3250 -1.6239 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 -3.9813 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0630 -1.3838 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8420 -0.0471 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 0.0004 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4043 -0.0218 -2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 -2.3929 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9429 -1.0534 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0933 1.1753 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2851 -0.1721 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3706 2.3138 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 -3.0809 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3224 1.3261 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6043 2.9995 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1305 3.7778 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0657 0.3714 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0427 0.3935 3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 -1.3807 3.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7356 2.8966 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 1.3051 3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7532 -0.6864 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 35 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
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 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 10 2 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 13 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 16 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 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)-17-hydroxyicosa-5,8,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-
4.3 InChlKey
OPPIPPRXLIDJKN-JPURVOHMSA-N
4.4 Canonical SMILES
CCCC(CC=CCC=CCC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CCCC(C/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
