3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 0 0 0 0 0 0999 V2000
-3.5206 -0.5515 0.9509 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 1.5342 -0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9616 -0.9665 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 -0.3698 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -0.9196 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3625 0.0530 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3552 -0.5510 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 -2.0876 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 0.1509 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 0.3197 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6144 -0.0416 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7806 1.6797 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9305 -0.5381 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4739 2.2882 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0956 -0.4198 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2455 -2.0033 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 0.6887 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7337 -0.8539 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 0.8378 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7634 -1.5174 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 -0.2885 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0632 -2.1528 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 -2.0418 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6618 -3.0277 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8697 -1.0368 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2782 0.6793 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8218 -0.0329 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0129 1.7715 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7133 1.8855 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3313 2.4557 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1964 -0.9732 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3231 0.4798 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3838 -1.1436 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4444 2.4706 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9638 3.2612 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 1.7976 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
7 10 2 0 0 0 0
7 20 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene
4.2 InChl
InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9+
4.3 InChlKey
ZSKAJFSSXURRGL-PKNBQFBNSA-N
4.4 Canonical SMILES
CC(=CCCC(=CC(OC)OC)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/C(OC)OC)/C)C
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
