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
-3.7707 3.6205 -0.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8698 -1.1365 -2.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 -3.3124 -1.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8617 0.8447 -2.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 -0.5198 -1.8837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3141 2.2373 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 2.1408 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4275 1.3017 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0676 3.0503 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 1.3758 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6702 2.7367 -0.0737 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8430 0.4412 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1655 1.3215 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1794 -0.9616 -1.3224 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0400 -1.9999 -1.2900 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1215 0.5697 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7478 0.4726 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9259 -1.7715 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 -1.7308 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9314 0.2316 -1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5938 -2.1190 2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -2.6413 2.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 -4.1515 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 1.9716 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6803 3.2706 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6197 2.4264 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 1.1041 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0606 0.2716 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6866 1.5417 2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 4.0959 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8601 2.9962 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 2.4083 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 1.1695 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9329 2.9525 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 0.6331 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4837 -0.5943 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8955 0.9837 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9102 -1.2138 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5650 -2.0032 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4883 1.5999 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8923 -0.0986 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0236 0.8310 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 -0.8267 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 -2.5671 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4311 4.5304 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3573 -1.3497 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1644 -2.0625 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8436 -3.9447 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9941 -2.0607 3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3240 -2.1651 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 -2.3742 2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7528 0.6171 -3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2721 -4.4604 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 -4.5119 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3560 -4.6523 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 45 1 0 0 0 0
2 14 1 0 0 0 0
2 47 1 0 0 0 0
3 15 1 0 0 0 0
3 48 1 0 0 0 0
4 20 1 0 0 0 0
4 52 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 2 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
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 46 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid
4.2 InChl
InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+
4.3 InChlKey
MKYUCBXUUSZMQB-MKZMYESJSA-N
4.4 Canonical SMILES
CCC=CCC(C(C=CC(CCCCCCCC(=O)O)O)O)O
4.5 lsomeric SMILES
CC/C=C\CC(C(/C=C/C(CCCCCCCC(=O)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
