3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
-3.2565 -3.1358 -2.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2967 -1.7324 0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1920 1.2906 1.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 2.2836 -0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7976 0.0860 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1084 -1.2700 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0095 0.8696 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8750 -2.0812 -1.3889 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7035 2.2475 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9465 3.0163 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 -2.7094 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6727 2.5865 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3733 3.1093 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 -0.2298 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 -0.9125 0.5040 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9412 -2.4999 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1071 2.1839 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 3.4736 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5560 0.9305 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 -1.8012 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 -3.1066 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 -2.0134 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0150 -2.8949 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 2.3095 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1089 -0.0635 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 0.7046 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7384 -1.8648 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 -1.0945 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5248 0.2650 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7169 0.9935 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 -1.4417 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0439 2.1296 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1532 2.8432 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6691 3.9899 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5061 2.4659 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6079 3.1869 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 -3.3844 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 1.7930 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4690 3.3945 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6763 2.3514 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 3.9947 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -0.9479 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 0.0972 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9630 -3.6480 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4914 -0.1575 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 -1.8222 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8141 2.9631 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6117 4.2868 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 3.8349 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6115 0.7333 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 -2.3018 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 -3.7845 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 -1.5195 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 -3.4033 2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0198 -1.1477 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4186 0.5396 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 44 1 0 0 0 0
2 15 1 0 0 0 0
2 55 1 0 0 0 0
3 24 1 0 0 0 0
3 56 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 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 11 1 0 0 0 0
8 31 1 0 0 0 0
9 10 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
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 16 2 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 19 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 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
18 24 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 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 23 2 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8S,9E,11Z,13E,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1
4.3 InChlKey
NNPWRKSGORGTIM-HCCKYKKOSA-N
4.4 Canonical SMILES
CCCCCC(C=CC=CC=CC(CC=CCCCC(=O)O)O)O
4.5 lsomeric SMILES
CCCCC[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\CCCC(=O)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
