3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-5.2188 -3.0204 0.2458 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9132 -1.8844 -0.2574 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3370 0.4755 -2.4303 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5006 0.3360 2.0292 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 -2.5759 0.8331 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 -2.1231 -1.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9309 3.6134 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7219 2.1913 0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0421 -0.1115 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 2.4712 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 0.6209 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 0.1849 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0874 2.1285 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 1.6849 1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5484 0.1610 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9354 2.2574 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8168 -2.2048 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7250 3.1295 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1057 0.4423 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 0.1255 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6169 -2.1212 -1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3462 -2.5348 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7233 0.3720 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4742 0.6888 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2117 2.9095 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2830 0.6536 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9840 -2.3744 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7133 -2.7880 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5323 -2.7078 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2312 3.5384 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8710 0.2774 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4012 0.4125 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9402 -0.3297 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6058 -0.1723 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0945 2.5521 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4964 2.6091 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3547 2.0952 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1260 1.8354 2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2487 2.4935 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 1.2062 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4821 2.8932 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 4.1883 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 -0.1035 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 -1.8662 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7276 -2.6064 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9096 0.9073 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3486 0.8448 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 -2.3084 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1267 -3.0471 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8956 3.4693 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 19 1 0 0 0 0
4 23 1 0 0 0 0
7 25 1 0 0 0 0
7 50 1 0 0 0 0
8 25 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 25 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 27 1 0 0 0 0
21 44 1 0 0 0 0
22 28 2 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
4.2 InChl
InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)
4.3 InChlKey
XCGJIFAKUZNNOR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1CCC(=O)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
