3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
1.2292 0.6988 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 -0.7133 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2208 0.7133 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2292 -0.6988 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 1.3937 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0083 -1.3937 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4586 1.3784 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4422 -1.4075 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4422 1.4075 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4587 -1.3783 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 2.8640 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 -2.8639 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6627 0.6738 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6544 -0.7173 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6544 0.7172 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6627 -0.6738 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 3.6473 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0421 -3.6474 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5260 2.4631 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4961 -2.4930 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4961 2.4930 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 -2.4631 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 3.3267 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -3.3266 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 1.2114 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5917 -1.2660 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5918 1.2659 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6064 -1.2114 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0461 4.7270 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0588 3.2295 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -4.7270 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 -3.2296 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 2 0 0 0 0
7 19 1 0 0 0 0
8 14 2 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 17 2 0 0 0 0
11 23 1 0 0 0 0
12 18 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9,10-bis(ethenyl)anthracene
4.2 InChl
InChI=1S/C18H14/c1-3-13-15-9-5-7-11-17(15)14(4-2)18-12-8-6-10-16(13)18/h3-12H,1-2H2
4.3 InChlKey
OHZORFZODBFHKN-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC1=C2C=CC=CC2=C(C3=CC=CC=C31)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
