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
0.7842 3.1168 -2.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2142 0.9950 2.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1527 1.3845 0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 -1.9869 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 -2.8751 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 -1.3232 2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 -3.5929 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0914 -0.4230 2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8582 -4.5048 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1093 0.8835 2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0538 1.6910 1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5899 1.7262 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 1.9480 -1.4843 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9743 -0.3490 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8187 -1.3515 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 2.7949 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5466 2.7827 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5209 -0.0925 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 0.8101 -2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3500 -1.6428 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6582 0.1314 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3702 -0.9609 -2.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7038 0.8385 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 -2.5936 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2360 -1.2295 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 -3.6245 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 -2.2643 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9854 -0.7794 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8668 -2.0934 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -4.1880 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1262 -2.8471 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9425 -0.8616 3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9971 -4.9803 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7630 -5.2929 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0788 -3.9406 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9880 1.4418 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9618 1.7372 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 0.7340 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 1.0359 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 2.1916 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 2.1333 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7831 -0.7214 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6460 0.6019 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 -1.0215 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 -2.2992 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7154 3.6335 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0931 3.6060 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 -1.0403 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 0.3516 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6052 0.5429 -3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8494 -2.4430 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 0.4348 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0959 -1.2354 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 3.2849 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9868 1.5994 2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 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 10 2 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 2 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
19 50 1 0 0 0 0
20 22 2 0 0 0 0
20 51 1 0 0 0 0
21 22 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,7E,9R,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m1/s1
4.3 InChlKey
KATOYYZUTNAWSA-AZFZJQGOSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC(C=CC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\C[C@H](/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
