3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-6.2354 -1.1905 -0.2395 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0061 -1.8057 0.2106 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 -0.0018 2.4324 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0054 -0.8513 -2.0754 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 -2.2038 1.5717 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4540 -2.5999 -0.9107 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 5.0508 0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 -0.1280 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 0.7781 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1042 0.3753 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0965 2.7757 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2754 2.2609 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4465 1.8481 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1279 -0.2842 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6081 2.9840 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7583 -1.6334 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 -0.2100 1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8896 -0.5013 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0742 4.2491 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3841 -1.7627 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5170 -1.3674 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 -0.6440 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1345 -0.3526 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8961 -0.5696 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7686 -1.6258 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9016 -1.2304 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 -1.3596 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1406 0.7229 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1259 0.4783 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9853 0.3230 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 -0.2348 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 3.7471 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3499 2.4143 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 2.8483 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0631 2.1562 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5354 1.9662 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1901 2.1527 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 3.0875 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4561 -0.5833 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 4.4350 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 -1.9731 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0532 -1.2654 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6188 -0.2946 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9737 -0.6805 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2428 -1.7294 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 -1.0234 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 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 16 1 0 0 0 0
3 17 1 0 0 0 0
4 22 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 32 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 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 23 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
21 26 2 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetaldehyde
4.2 InChl
InChI=1S/C20H19ClF2O3S/c21-15-1-4-17(5-2-15)27(25,26)20(10-7-14(8-11-20)9-12-24)18-13-16(22)3-6-19(18)23/h1-6,12-14H,7-11H2
4.3 InChlKey
ODENUILBJVJVNR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1CC=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
