3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
26 28 0 1 0 0 0 0 0999 V2000
1.2170 0.6457 -1.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 1.0617 1.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 2.6335 -0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 0.5055 -0.4919 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4249 -0.8575 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3655 0.7106 0.2421 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1252 1.4215 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0188 -0.7254 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 0.6268 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1887 -1.9299 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1905 -0.5620 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 -1.7758 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 -1.6841 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6437 1.0754 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 -1.2572 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6469 0.1112 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 1.5075 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7733 -2.8981 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 -0.4753 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2371 -2.6733 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7881 -2.7443 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5773 1.5336 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 2.1314 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7551 1.9422 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1310 -1.9927 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6799 0.4187 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 22 1 0 0 0 0
2 6 1 0 0 0 0
2 24 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,9a-dihydroxy-1H-fluoren-9-one
4.2 InChl
InChI=1S/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H
4.3 InChlKey
CZWUUOGKBHOBEC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=CC=CC(C3(C2=O)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