3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-3.5960 0.4688 0.7452 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2101 1.4131 -0.1725 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3357 2.4991 0.0147 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0681 1.3115 1.6751 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 -2.4132 2.5492 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 4.7519 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 -1.4941 0.0821 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 -1.9775 0.9082 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0643 5.0563 0.1739 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 -2.1749 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4429 -1.0991 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4675 -1.7578 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2854 -1.9882 1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2234 -1.2431 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 -2.2276 1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 -0.1305 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2116 -2.2715 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8579 -2.1041 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2147 0.1211 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9394 -1.1363 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1709 -1.8523 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8493 -0.7397 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5126 -3.5038 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9394 1.3112 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9681 -1.2336 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5413 -3.6010 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1753 1.4364 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2691 -2.4659 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8366 2.8629 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 3.4430 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7118 3.9127 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2305 2.9526 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1806 3.8736 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 -1.9251 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0776 -3.2600 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 -1.1903 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1183 -0.0516 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5932 -0.6854 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1545 -2.2916 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 -1.6739 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6160 -3.0304 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4223 0.5624 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3631 -2.9876 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6663 -2.5245 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8715 -0.5619 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 -4.3962 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5594 -0.3680 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7760 -4.5605 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0169 1.4333 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3299 0.9616 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0718 -2.5424 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0543 2.7849 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 3.6675 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 2.0067 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4897 3.3778 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6134 4.8797 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6150 3.3269 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 15 2 0 0 0 0
6 9 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 31 2 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
4.2 InChl
InChI=1S/C24H24F3N3O2S/c1-16-21(17(2)32-28-16)15-33-22-9-4-3-8-20(22)23(31)30-12-10-29(11-13-30)19-7-5-6-18(14-19)24(25,26)27/h3-9,14H,10-13,15H2,1-2H3
4.3 InChlKey
IZHRNXCFYZERFF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)CSC2=CC=CC=C2C(=O)N3CCN(CC3)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
