3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 0 0 0 0 0 0999 V2000
-0.3835 5.5989 0.2521 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0547 -2.4411 -0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0364 -0.0217 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9358 -0.4698 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8747 -0.5814 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0758 -1.1633 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 -1.2268 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0747 1.4670 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3118 -0.6627 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 -0.2685 -2.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6025 -0.5068 2.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 -1.6587 -1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9394 -1.7982 1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 2.0541 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1716 -0.3668 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 2.2631 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 -1.5540 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6796 -0.7676 -3.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5075 -1.0824 3.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8102 -1.4570 -2.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6658 -1.7218 2.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2882 3.4438 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4305 -0.9648 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8282 3.6528 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9640 -2.1520 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 4.2431 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8267 -1.8573 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1097 0.2874 -2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 0.0063 2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 -2.1927 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 -2.2970 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9762 1.4766 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9233 0.3561 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8330 1.8587 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 -1.9032 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5445 -0.6146 -4.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3169 -1.0298 4.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 -1.8360 -3.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3582 -2.1620 3.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1541 3.8917 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0975 -0.7192 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 4.2708 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2633 -2.8577 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 5.8327 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5161 -2.1240 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 44 1 0 0 0 0
2 27 1 0 0 0 0
2 45 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 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 7 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
9 15 2 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 19 1 0 0 0 0
11 29 1 0 0 0 0
12 20 1 0 0 0 0
12 30 1 0 0 0 0
13 21 1 0 0 0 0
13 31 1 0 0 0 0
14 22 1 0 0 0 0
14 32 1 0 0 0 0
15 23 1 0 0 0 0
15 33 1 0 0 0 0
16 24 2 0 0 0 0
16 34 1 0 0 0 0
17 25 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 27 2 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol
4.2 InChl
InChI=1S/C25H18O2/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-16,26-27H
4.3 InChlKey
YWFPGFJLYRKYJZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C2(C4=CC=C(C=C4)O)C5=CC=C(C=C5)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
