3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
25 27 0 0 0 0 0 0 0999 V2000
-4.4868 0.2637 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 1.8222 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8531 0.8357 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 -0.4908 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4960 0.8984 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 -0.4521 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2099 1.1079 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 -1.5622 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8364 1.2425 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0138 -1.4753 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 0.0276 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 -1.2941 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7769 0.2109 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3698 -1.1344 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2795 2.4358 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2796 2.4365 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 2.1322 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8894 -2.5876 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1520 2.2798 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 -2.5182 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3144 -2.1282 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8373 0.4490 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 -1.9199 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8390 1.2117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1319 -0.5152 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 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 2 0 0 0 0
7 17 1 0 0 0 0
8 12 2 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
12 21 1 0 0 0 0
13 14 2 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-2-amine
4.2 InChl
InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2
4.3 InChlKey
CFRFHWQYWJMEJN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=CC=CC=C2C3=C1C=C(C=C3)N
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