3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
0.8873 -0.2212 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 -0.6509 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1789 0.7009 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 0.0798 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3870 -0.9447 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2119 1.7193 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 0.8742 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8517 1.4092 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2042 0.3416 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7274 -1.6693 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5521 0.9946 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0876 -1.3592 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4992 -0.0297 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8601 0.0817 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8355 0.1131 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1643 -0.4130 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1395 -0.3817 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8039 -0.6447 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 -1.9792 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5122 2.7652 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 1.4856 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 1.5065 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1741 2.2559 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4286 -2.7156 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8967 2.0267 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8255 -2.1562 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5583 0.2110 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 0.2561 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3271 0.3119 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6813 -0.6185 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6374 -0.5630 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8191 -1.0303 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 10 2 0 0 0 0
3 6 1 0 0 0 0
3 11 2 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 19 1 0 0 0 0
6 8 2 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
12 26 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 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenylmethoxynaphthalene
4.2 InChl
InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2
4.3 InChlKey
WLTCCDHHWYAMCG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=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
