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
0.3097 4.9554 0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9672 -0.4827 0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9724 -1.6363 -1.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9121 2.7096 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 2.5329 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2090 3.6520 0.2963 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1217 1.5743 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 3.7805 1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1435 1.3511 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4433 0.1464 -1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4645 -0.5681 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 0.0530 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8443 -1.1831 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6213 -0.1905 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9877 -0.3448 -1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5742 -1.9254 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -2.3031 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 -1.3954 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 -3.1066 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9820 -2.7843 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 -1.8142 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7370 -2.1722 1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 -0.8487 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 1.7301 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 3.1106 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4390 3.5089 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5365 2.1560 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 3.2809 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6766 0.6399 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 2.0028 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0828 4.4480 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7211 2.8086 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8706 4.2190 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6770 2.2229 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2186 0.1097 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -1.6613 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7010 -0.2606 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9182 -0.1788 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2159 1.1457 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 5.5094 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7882 -1.0420 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 -1.8067 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7661 0.8950 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4084 -0.5162 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 0.2519 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6487 -1.7805 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0467 -3.3198 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 -2.4053 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 -1.6117 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 -3.1333 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 -4.1266 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5881 -3.2797 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0219 -1.1343 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2150 -1.7899 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7929 -0.9209 0.2397 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,19R)-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-/m1/s1
4.3 InChlKey
XFUXZHQUWPFWPR-PCYSVGMOSA-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
