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
0.8865 -3.2270 -2.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 2.2715 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 2.0782 -2.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4437 2.8735 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 3.2472 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6766 -2.4666 -1.6840 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1488 -3.3103 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7988 2.7503 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 3.3320 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6252 -3.1665 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 -2.1228 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 1.5180 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0405 2.5613 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8308 -1.1217 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3770 -2.1924 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 -1.0102 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 0.4316 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8595 2.3384 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7205 -0.7107 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5354 -1.1079 1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 -1.2768 3.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4459 -1.5019 3.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3038 -0.1872 3.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1883 1.9198 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4964 3.6243 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4279 4.2393 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 2.5666 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 -1.5470 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0999 -4.3736 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0964 -3.0736 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 2.0098 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 3.7183 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 4.0795 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0983 -3.8885 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7889 -2.9001 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 1.1006 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 1.9990 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 2.7354 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 -1.1278 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0551 -0.1696 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4359 -2.1591 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 -0.2636 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0227 0.5946 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 -1.4482 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6084 -0.9298 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 -2.6606 -3.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5129 -1.2280 3.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0285 -2.0894 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2810 -2.1087 4.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1475 0.4588 2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 -0.3728 3.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0270 0.3585 4.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7759 1.9928 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 46 1 0 0 0 0
2 18 1 0 0 0 0
2 53 1 0 0 0 0
3 18 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 11 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 18 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 2 0 0 0 0
9 33 1 0 0 0 0
10 15 2 0 0 0 0
10 34 1 0 0 0 0
11 16 2 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,10E,12S,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid
4.2 InChl
InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
4.3 InChlKey
MCRJLMXYVFDXLS-UOLHMMFFSA-N
4.4 Canonical SMILES
CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C[C@@H](/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
