3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-0.0424 1.2234 -2.0100 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 -2.6565 0.5735 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6864 3.3454 0.5855 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 3.0061 0.0525 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8279 1.7894 1.6016 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8225 -1.6386 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 2.5317 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8407 -0.1205 -2.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9714 0.7943 -0.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7085 -1.5990 0.9738 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 -3.7615 1.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 0.2475 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9895 1.4281 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7231 -0.0450 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7201 2.2539 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6684 -0.5648 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6599 1.7462 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 -0.2102 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 -0.7785 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2355 -0.7665 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2759 -1.9081 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0091 -0.1957 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 -1.9078 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0896 -2.4787 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 -0.1641 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 -3.3620 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1887 1.4001 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6270 2.3915 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 0.0800 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7502 1.7986 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3891 1.5462 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6443 -0.6199 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3738 -0.2059 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3232 2.2024 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9330 3.3028 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0532 -2.3662 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0860 -3.3691 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 -0.8695 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3780 0.3207 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 -4.2909 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4561 -3.5961 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2727 -2.7246 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9624 0.6349 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0386 1.9142 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 10 2 0 0 0 0
2 11 2 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 28 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 25 1 0 0 0 0
9 27 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
18 19 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
4.2 InChl
InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3
4.3 InChlKey
IUQAXCIUEPFPSF-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC(F)(F)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
