3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-6.5799 0.0562 0.7708 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 0.2910 -1.3471 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0339 2.6319 0.2660 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0862 -1.0020 -0.2209 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 -1.9227 -0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4240 -1.8022 1.8764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2734 -0.1033 0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2016 -1.6051 0.4762 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7078 0.3550 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2542 -2.3786 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 -0.5642 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0131 1.7256 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0821 -0.1200 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3346 2.1661 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3356 0.2234 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3690 1.2431 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 1.0790 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2389 -0.6839 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0575 1.0271 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5513 -0.7359 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9606 0.1195 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 0.4444 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7902 -2.0224 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 -3.4328 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0645 -2.3379 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2993 -1.3602 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 3.2286 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3985 1.5836 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 1.8042 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 -1.3587 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3635 1.7018 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2442 -1.4481 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-ol
4.2 InChl
InChI=1S/C15H11ClF2O2S/c16-8-1-3-9(4-2-8)21-15-12(19)7-20-14-11(18)6-5-10(17)13(14)15/h1-6,12,15,19H,7H2
4.3 InChlKey
XYALFOHXBMXTOG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(C2=C(C=CC(=C2O1)F)F)SC3=CC=C(C=C3)Cl)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
