3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
-5.1284 1.3326 -0.4230 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0693 -1.5343 -0.3643 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 0.0809 -3.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7233 -0.9323 -0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7593 0.7474 -0.3534 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 0.0341 1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 -1.2317 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 1.3186 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 -0.1597 2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 0.2080 2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1757 -1.2017 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 1.3197 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0123 0.0673 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 -0.4295 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 0.3964 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3690 -2.4871 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 2.5601 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3469 -2.3773 -1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3694 2.5121 -1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5395 -3.6562 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5454 3.7457 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 -3.6006 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 3.7211 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 0.6260 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2189 -0.7063 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8010 -1.7346 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8714 1.6734 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3591 0.3236 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3427 -0.4788 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9327 -1.9314 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 1.7945 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4357 0.7085 2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1115 -0.9884 2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4045 -0.6516 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1533 1.0585 2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -2.5739 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3774 2.6233 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 -2.3591 -2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3725 2.5181 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 -4.6062 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 4.6844 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6604 -4.5062 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 4.6398 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 1.6568 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9741 -1.7171 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2536 -2.5935 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3498 2.5651 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2500 -2.9317 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3679 2.7698 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 29 1 0 0 0 0
3 13 2 0 0 0 0
4 28 2 0 0 0 0
4 30 1 0 0 0 0
5 29 2 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 16 2 0 0 0 0
8 12 1 0 0 0 0
8 17 2 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
14 24 2 0 0 0 0
14 26 1 0 0 0 0
15 25 2 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 28 1 0 0 0 0
24 44 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 31 2 0 0 0 0
27 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10,10-bis[(2-fluoropyridin-4-yl)methyl]anthracen-9-one
4.2 InChl
InChI=1S/C26H18F2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2
4.3 InChlKey
MUJBUUDUXGDXLW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC(=NC=C4)F)CC5=CC(=NC=C5)F
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
