3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
-0.0325 -2.2991 1.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0324 -2.2992 -1.8346 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6711 -0.5974 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6711 -0.5974 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 0.2491 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6766 0.2491 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9641 0.2107 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 0.2106 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 -1.4692 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9314 -1.4693 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4325 1.1330 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4325 1.1330 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2083 -0.6731 1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 -0.6732 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 -1.5071 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1975 -1.5071 -1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9696 1.0572 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9695 1.0573 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 1.9669 -1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4432 1.9670 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7094 1.9291 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7093 1.9292 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4631 1.2037 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4630 1.2037 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1905 -0.7192 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 -0.7194 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 -2.1809 2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4152 -2.1810 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9666 1.0446 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 1.0447 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2417 2.6462 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 2.6464 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4958 2.5786 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4956 2.5788 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3396 -2.8236 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 -2.8239 -2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 35 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
3 4 1 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 7 1 0 0 0 0
5 11 2 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
7 17 2 0 0 0 0
8 14 1 0 0 0 0
8 18 2 0 0 0 0
9 15 1 0 0 0 0
10 16 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 15 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 21 1 0 0 0 0
17 29 1 0 0 0 0
18 22 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
4.2 InChl
InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
4.3 InChlKey
PPTXVXKCQZKFBN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)O)O
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
