3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
1.3893 -0.1245 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8023 1.1409 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 -1.2655 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 1.2653 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8023 -1.1410 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 0.1244 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 -0.2578 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 2.3649 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2166 -2.6227 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2167 2.6231 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 -2.3648 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8796 0.2577 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3730 0.5590 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -0.2918 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2202 -1.1492 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8833 2.6765 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 3.2005 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6050 2.2137 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1706 -2.6412 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 -3.3628 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 -2.9690 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 3.3636 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 2.6419 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3767 2.9681 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8834 -2.6751 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6050 -2.2140 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 -3.2011 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2197 1.1490 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2597 0.2917 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 -0.5591 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
3 5 2 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 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
4. 国际命名与标识
4.1 IUPAC Name
1,2,3,4,5,6-hexamethylbenzene
4.2 InChl
InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3
4.3 InChlKey
YUWFEBAXEOLKSG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C(=C1C)C)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
