3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 36 0 0 0 0 0 0 0999 V2000
-1.4190 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4190 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 1.2339 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 -1.2340 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 -1.2340 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 0.0000 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4911 2.4215 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4910 -2.4216 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 2.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4911 -2.4216 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 -1.2015 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5595 1.2018 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 -1.2016 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 2.4085 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8837 -2.4085 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8837 2.4086 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8839 -2.4086 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 3.4031 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0249 -3.4032 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 3.4031 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0250 -3.4033 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6474 -1.2106 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6474 1.2109 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6475 -1.2107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6476 1.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 3.3435 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 -3.3436 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4360 3.3437 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4363 -3.3436 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 9 2 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
11 19 1 0 0 0 0
11 23 1 0 0 0 0
12 20 1 0 0 0 0
12 24 1 0 0 0 0
13 20 2 0 0 0 0
13 25 1 0 0 0 0
14 19 2 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
perylene
4.2 InChl
InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H
4.3 InChlKey
CSHWQDPOILHKBI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2
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
