3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
-0.4187 2.8949 2.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6781 -3.3624 -2.4383 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4751 -3.0895 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 1.0797 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9795 -0.3906 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6709 3.3885 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4851 2.6202 0.7869 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6642 1.8676 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4460 -1.1922 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9913 2.8974 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 3.0404 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2076 -2.6276 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 2.1862 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5237 0.2678 -1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9453 2.5928 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7941 1.7377 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 -1.5846 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 -0.6036 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2223 -1.3852 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2388 -2.9591 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8659 -2.3978 2.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 -3.3213 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 -1.6593 3.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 1.4644 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9383 1.1544 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 -0.8220 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 -0.4660 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 4.4491 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6408 3.3766 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6381 1.5405 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6153 1.5803 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1651 -1.1737 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4940 -0.7699 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4098 3.4046 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 4.0940 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3786 1.1477 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 2.3503 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 -0.0650 -2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4796 0.0846 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2226 3.6409 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 -0.8350 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 -1.3696 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7399 2.1158 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 -0.5818 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7383 -1.9142 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 -3.6977 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 -1.6818 2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0436 -2.9956 3.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5016 -4.3365 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 -4.2957 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 -1.0204 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 -1.0217 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2917 -2.3601 3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 37 1 0 0 0 0
2 12 1 0 0 0 0
2 50 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 11 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 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 40 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8S,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoic acid
4.2 InChl
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1
4.3 InChlKey
WLOUCHKFBGGNEB-CHGUASJCSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CC=CC(CC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C=C\[C@H](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
