3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
-0.6719 -0.8104 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 -0.8105 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6876 0.0275 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6875 0.0275 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9732 -0.0274 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 -0.0274 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9203 -1.6899 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 -1.6899 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 0.9186 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 0.9186 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2053 -0.9187 1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2053 -0.9187 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 -1.7439 1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1845 -1.7439 -1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9889 0.8104 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 0.8105 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4762 1.7439 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4763 1.7438 1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7405 1.6899 -1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7405 1.6899 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 -2.3421 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 -2.3422 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4869 1.0003 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4869 1.0003 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1858 -0.9777 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1858 -0.9777 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 -2.4287 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3774 -2.4286 -2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 0.7851 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 0.7852 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2840 2.4290 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2840 2.4290 2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 2.3327 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5347 2.3326 1.5331 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 11 1 0 0 0 0
5 15 2 0 0 0 0
6 12 1 0 0 0 0
6 16 2 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
10 18 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 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
1-naphthalen-1-ylnaphthalene
4.2 InChl
InChI=1S/C20H14/c1-3-11-17-15(7-1)9-5-13-19(17)20-14-6-10-16-8-2-4-12-18(16)20/h1-14H
4.3 InChlKey
ZDZHCHYQNPQSGG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC=C2C3=CC=CC4=CC=CC=C43
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
