3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 26 0 0 0 0 0 0 0999 V2000
-0.0294 2.5795 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 1.6310 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1785 0.6854 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 0.6819 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 -0.6417 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 -0.6438 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 0.9891 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5285 0.9809 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 -1.6802 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6228 -1.6856 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4408 -0.0581 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 -0.0694 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9968 -1.3795 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 -1.3895 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 2.1286 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8743 2.0079 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 1.9989 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 -2.7053 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 -2.7095 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5073 0.1493 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5040 0.1345 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -2.1781 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7152 -2.1906 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 3.0357 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 24 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
11 13 2 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9H-fluoren-9-ol
4.2 InChl
InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H
4.3 InChlKey
AFMVESZOYKHDBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)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