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
0.8421 -0.7083 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8421 0.7083 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3793 -1.4276 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3793 1.4276 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6223 -0.7119 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6223 0.7120 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0862 -1.4033 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2876 -2.8435 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2876 2.8435 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 -0.6944 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 0.6943 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1154 -2.7990 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1155 2.7989 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8811 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 -3.5172 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0953 -0.6891 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0953 0.6891 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1757 -3.4696 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1757 3.4695 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2445 -1.2153 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2447 1.2152 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0586 -3.3407 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0588 3.3406 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9507 -2.4572 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 2.4571 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 -4.6030 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 4.6030 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0314 -1.2390 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0313 1.2391 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 7 2 0 0 0 0
2 4 1 0 0 0 0
2 8 2 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 6 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 14 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 12 2 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 20 1 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 20 2 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
benzo[e]pyrene
4.2 InChl
InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H
4.3 InChlKey
TXVHTIQJNYSSKO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4
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
