3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 45 0 0 0 0 0 0 0999 V2000
0.1390 2.4261 0.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4674 0.9802 -1.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 0.0764 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 0.3168 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3228 -0.8463 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 1.2636 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 0.1477 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 -1.3465 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 1.0383 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6785 -1.0534 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8455 1.5054 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1588 1.8523 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1362 2.7810 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 -1.8503 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9819 0.9959 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 -2.5024 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6562 -2.8469 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 -2.9376 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2651 -0.3642 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9393 1.0366 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 0.7315 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5715 -0.6422 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8324 -1.8180 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4709 -0.4204 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9959 0.8443 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6861 2.2313 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 0.4485 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0353 0.3086 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6146 -1.9056 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 -1.5409 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2981 -1.7174 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5692 -1.5063 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2090 -0.1026 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2196 1.8584 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1116 2.8352 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3548 3.7963 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3067 -1.6698 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2935 0.2218 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 1.9496 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9796 0.7608 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 -2.3615 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 -3.9297 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 -2.5428 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 -4.0247 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 -2.4681 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 -2.6657 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 2 3 0 0 0
9 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,7-dimethylocta-2,6-dienyl hexanoate
4.2 InChl
InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3
4.3 InChlKey
ARVSCQUZFFSNKF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(=O)OCC=C(C)CCC=C(C)C
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
