3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-4.9584 1.1195 1.8810 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6377 0.4489 1.4499 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8866 0.3806 2.7370 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4940 -1.3903 1.6423 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2752 1.0286 2.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 1.4622 2.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 -3.8125 -0.8683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7381 -0.9745 -2.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0613 2.2831 0.6481 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0336 -1.8742 0.1945 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2753 2.2750 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 2.4968 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8270 2.9777 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4020 2.4850 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6309 -0.3513 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -0.6970 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6988 -1.1978 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6199 -2.1776 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4325 -2.3436 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 -2.7542 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0671 -1.3032 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 -0.8668 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0166 -0.0489 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7433 0.3512 -1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2961 -1.6758 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 0.3750 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0745 0.7601 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6274 -1.2669 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1872 -0.0214 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9392 1.1799 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5186 0.3873 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2705 1.5885 -1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0603 1.1924 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3641 -0.0357 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0961 2.8107 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5940 1.2560 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0674 1.7683 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4560 3.4837 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4593 2.7345 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8373 4.0652 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8089 3.1087 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4010 1.4604 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5144 -0.0975 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7288 -0.9088 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 -1.9997 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4847 -3.2253 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2226 -2.9972 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0196 0.9989 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 -2.6392 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 1.7304 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3315 -1.9457 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7914 -0.6228 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3723 1.4876 -2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0952 1.5204 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6948 2.2093 -2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 34 1 0 0 0 0
3 34 1 0 0 0 0
4 34 1 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
21 22 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
4.2 InChl
InChI=1S/C24H21F3N2O4S/c25-24(26,27)20-5-3-4-19(14-20)17-6-8-18(9-7-17)22(30)16-28-15-21(10-11-23(28)31)34(32,33)29-12-1-2-13-29/h3-11,14-15H,1-2,12-13,16H2
4.3 InChlKey
ZMPDEBWNVHAKBB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)S(=O)(=O)C2=CN(C(=O)C=C2)CC(=O)C3=CC=C(C=C3)C4=CC(=CC=C4)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
