3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-6.4614 -0.0284 0.2313 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3869 1.4456 -0.0365 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8601 0.2269 -2.4502 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7090 0.8521 2.1769 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1486 2.0593 -1.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 2.1336 1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 -4.2750 0.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 -0.1559 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -0.9898 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 -0.9052 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4584 -2.4115 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5548 -2.3230 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9262 0.2080 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -3.0994 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 1.0315 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 0.3787 -1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6553 0.3680 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 0.9137 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8023 0.8296 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0093 0.6986 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9060 0.7094 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6346 0.8691 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0707 0.5849 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 0.5009 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7909 0.3786 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0028 -0.5166 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1757 -1.1298 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0901 -1.0330 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -0.3601 2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5343 -2.4240 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0375 -2.9861 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1225 -2.8407 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 -2.3273 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 0.2607 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1755 1.0725 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 0.9210 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 0.8422 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6887 1.1264 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5518 0.4930 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7051 0.3428 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
4 20 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
19 24 2 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexan-1-one
4.2 InChl
InChI=1S/C18H15ClF2O3S/c19-12-1-4-15(5-2-12)25(23,24)18(9-7-14(22)8-10-18)16-11-13(20)3-6-17(16)21/h1-6,11H,7-10H2
4.3 InChlKey
MABHMOXKRMWJGK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1=O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl
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
