3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 1 0 0 0 0 0999 V2000
-7.9881 1.4773 0.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8936 1.4800 -1.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7305 0.2148 1.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5310 -1.2401 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 -2.0853 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7004 -0.8833 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3061 -2.5005 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7611 -0.0641 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7567 -3.3664 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9553 0.2794 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9178 -3.6901 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9701 1.1353 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 -2.9283 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 0.3296 0.6444 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8052 1.4880 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2031 -1.7102 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3064 -0.9516 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6640 2.8267 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5144 3.5172 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 3.1170 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9076 3.5548 -1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9028 -1.7946 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0621 -0.3230 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1071 -1.5244 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 -2.9894 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1559 -1.8018 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3317 -0.3137 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6934 -3.0410 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 -1.5890 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1084 -0.6225 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3061 0.8601 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 -2.9095 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 -4.3170 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4521 -0.6413 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6099 0.8273 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -4.5838 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 -3.2331 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7310 0.5548 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8145 1.4354 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 1.4189 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 -1.3681 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1058 -1.2743 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5471 3.2411 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 4.4812 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6563 2.0349 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 2.0285 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4034 3.5261 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5891 -0.5453 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 3.1266 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 4.6451 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 3.2277 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 45 1 0 0 0 0
2 12 2 0 0 0 0
3 14 1 0 0 0 0
3 48 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
4.2 InChl
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1
4.3 InChlKey
KLLGGGQNRTVBSU-FQSPHKRJSA-N
4.4 Canonical SMILES
CCC=CCC(C=CC=CCCCCCCCC(=O)O)O
4.5 lsomeric SMILES
CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=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
