3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
5.6900 2.6536 -1.3283 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9897 -4.0311 -2.0621 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0670 1.1497 1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 0.6689 1.4198 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 -1.5451 -1.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7423 -0.2847 1.8498 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5173 -0.1119 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 -1.0561 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 0.6019 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 -0.7370 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2198 1.4789 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4404 -2.3682 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 -0.0775 3.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 0.2536 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 0.9928 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7357 2.7571 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 -2.5754 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7978 -3.4173 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3529 1.2977 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5646 2.2711 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 3.1522 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0858 -3.8317 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2132 -4.6735 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 -4.8808 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6648 1.2244 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 2.3417 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5942 2.1951 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 3.3124 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2114 3.2392 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1710 -1.2884 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 0.9482 3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 -0.7690 3.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 -0.2362 3.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 -0.7085 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6296 0.1328 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5747 0.3211 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2306 3.4493 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7813 -1.7756 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 -3.2717 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 4.1467 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4912 -5.4904 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 -5.8588 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9742 0.4170 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9504 2.4112 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6156 2.1385 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6016 4.1256 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9349 3.9952 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 8 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
15 36 1 0 0 0 0
16 21 2 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 23 2 0 0 0 0
18 39 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 41 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
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-phenylmethoxyethyl]chromen-4-one
4.2 InChl
InChI=1S/C24H18F2O3/c1-15(28-14-16-6-3-2-4-7-16)24-22(17-8-5-9-18(25)12-17)23(27)20-13-19(26)10-11-21(20)29-24/h2-13,15H,14H2,1H3/t15-/m1/s1
4.3 InChlKey
RHAHVVLXMMZSSR-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(C1=C(C(=O)C2=C(O1)C=CC(=C2)F)C3=CC(=CC=C3)F)OCC4=CC=CC=C4
4.5 lsomeric SMILES
C[C@H](C1=C(C(=O)C2=C(O1)C=CC(=C2)F)C3=CC(=CC=C3)F)OCC4=CC=CC=C4
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
