3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-2.1389 -0.0013 0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 -0.0019 -1.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 -0.0002 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 -1.2249 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8065 1.2253 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1405 -1.2243 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 1.2258 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 0.0010 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2627 -0.0007 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 -2.4507 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 2.4504 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7893 -2.4495 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7873 2.4516 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8185 -3.6586 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 3.6589 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 -3.6580 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 3.6595 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4742 -0.0018 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2207 -0.0003 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5568 -0.0001 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8180 0.0015 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 -0.8517 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4762 0.8503 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 -2.5330 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 2.5318 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8159 -2.4728 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 2.4757 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 -4.5997 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3005 4.5995 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 -4.5979 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6409 4.5999 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 0.0005 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1350 -0.0009 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1042 0.0009 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
anthracen-9-ylmethyl prop-2-enoate
4.2 InChl
InChI=1S/C18H14O2/c1-2-18(19)20-12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h2-11H,1,12H2
4.3 InChlKey
IPLSGZRALKDNRS-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC(=O)OCC1=C2C=CC=CC2=CC3=CC=CC=C31
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
