3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 41 0 0 0 0 0 0 0999 V2000
5.0476 0.4429 1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6732 -0.2645 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1376 0.1264 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 1.0545 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 -1.3898 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2715 1.2518 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6112 -1.1926 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 -0.4613 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 0.3232 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 0.6310 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 2.1242 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4113 -2.6728 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 2.5348 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5425 -2.2623 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 -1.7493 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4555 1.9195 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 1.6112 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4232 -0.7691 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 -2.8517 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2569 2.7135 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9201 -2.0575 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4142 0.5015 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1828 0.4366 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7512 3.1606 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1855 -3.5809 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2789 3.4429 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2160 -3.2987 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6991 -1.9336 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 2.7807 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1686 1.7699 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5019 -0.6283 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2105 -3.8541 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 3.7157 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5959 -2.9076 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8648 1.2886 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 0.4760 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7406 -0.5023 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 13 2 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 16 2 0 0 0 0
10 22 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
12 19 2 0 0 0 0
12 25 1 0 0 0 0
13 20 1 0 0 0 0
13 26 1 0 0 0 0
14 21 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-perylen-3-ylethanone
4.2 InChl
InChI=1S/C22H14O/c1-13(23)15-11-12-20-18-8-3-6-14-5-2-7-17(21(14)18)19-10-4-9-16(15)22(19)20/h2-12H,1H3
4.3 InChlKey
RLLJMTMGJZKXIV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC=C2C3=CC=CC4=C3C(=CC=C4)C5=C2C1=CC=C5
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
