3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
4.0501 4.0902 -0.0104 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 -1.8876 -1.8121 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6841 0.5519 2.1250 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3101 2.4656 1.3187 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4675 2.3220 2.4646 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1210 -1.8866 -3.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4502 -2.6603 -1.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 -2.1196 2.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9143 -2.2812 -0.9944 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4158 -2.3323 0.6354 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9093 0.9145 -0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0479 0.8157 0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0377 -2.4457 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 -1.4464 -1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 -3.0953 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5390 -2.0918 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 -1.9179 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 -0.2109 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5174 -1.1802 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2824 0.0825 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 0.8207 -2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4389 1.4074 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 0.2115 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6850 -1.8716 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1620 2.1456 -1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8787 2.4390 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7850 0.2204 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6178 0.9118 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 -1.1713 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2124 1.6804 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0058 1.7299 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2976 2.1965 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 1.9919 -2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8924 1.6011 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8898 -3.0870 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1783 -1.4699 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8252 -0.4444 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6412 -1.3646 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 -3.1868 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 -4.1053 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7033 -3.0689 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4012 -1.4657 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 -0.7223 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4424 0.6163 -2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 0.7598 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 -2.9560 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 2.9380 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5737 1.9971 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 -1.7273 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7459 2.8700 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2559 2.4303 -3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 1.0735 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1754 2.7021 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9060 1.7066 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 30 1 0 0 0 0
8 17 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 31 1 0 0 0 0
12 34 2 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
21 44 1 0 0 0 0
22 26 2 0 0 0 0
22 30 1 0 0 0 0
23 28 1 0 0 0 0
23 45 1 0 0 0 0
24 29 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
4.2 InChl
InChI=1S/C22H20ClF3N4O3S/c1-15-8-9-27-30(15)17-4-2-16(3-5-17)21(31)28-10-12-29(13-11-28)34(32,33)18-6-7-20(23)19(14-18)22(24,25)26/h2-9,14H,10-13H2,1H3
4.3 InChlKey
QFYLTUDRXBNZFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=NN1C2=CC=C(C=C2)C(=O)N3CCN(CC3)S(=O)(=O)C4=CC(=C(C=C4)Cl)C(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
