3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
-2.4411 -0.4633 -0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 2.4987 -1.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 3.2334 1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5198 0.1195 -2.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 0.9019 0.1909 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5858 1.6187 -0.4513 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5286 1.9107 0.6304 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2178 1.2014 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3258 -1.8745 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 0.9991 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0217 1.7821 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1096 1.8155 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3721 -1.0928 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 -2.0141 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6274 1.3598 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5337 0.3909 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 -0.6761 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0146 1.0875 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3654 -0.2002 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8117 -1.1087 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7136 -2.5256 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 -3.3935 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7140 -3.0565 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4663 -2.5137 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 1.5910 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 0.5992 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6904 1.2241 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9419 2.1326 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1854 0.4110 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7079 -2.8869 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0026 -1.4149 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 0.3545 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 1.4126 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 2.8447 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1745 2.4637 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5020 -1.3356 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2478 -1.4301 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 -2.6645 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9848 -2.4930 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9276 2.3807 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5064 0.7006 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4693 1.6745 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0111 2.2342 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 3.3934 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1230 -0.5933 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5124 -1.0965 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8473 -0.7498 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4637 -2.8857 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7839 -4.4027 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 -3.9695 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 -2.3484 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 -1.5890 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 -3.2411 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6954 -2.2973 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 6 1 0 0 0 0
2 43 1 0 0 0 0
3 7 1 0 0 0 0
3 44 1 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 32 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 45 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 22 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4Z)-2-[(1E,3S,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
4.2 InChl
InChI=1S/C20H30O4/c1-2-3-4-5-6-10-13-18(21)19(22)16-15-17-12-9-7-8-11-14-20(23)24-17/h3-4,6-7,9-10,15-19,21-22H,2,5,8,11-14H2,1H3/b4-3-,9-7-,10-6-,16-15+/t17-,18-,19-/m0/s1
4.3 InChlKey
OIBRTSVGCWTYLU-LSNDDYCVSA-N
4.4 Canonical SMILES
CC/C=C\C/C=C\C[C@@H]([C@H](/C=C/[C@@H]1C/C=C\CCCC(=O)O1)O)O
4.5 lsomeric SMILES
-
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
