3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-5.3294 0.0101 0.0006 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4518 -0.3856 -0.0009 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7725 1.4702 -1.0867 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7448 1.4774 1.0930 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3012 2.4891 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8905 0.4784 1.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 0.4544 -1.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 2.5582 -0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5782 0.3841 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5040 1.2864 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9027 0.9783 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 0.3834 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 -1.0509 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 1.1869 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5793 0.8314 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 0.8294 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9420 0.5333 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9427 0.5314 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 -1.7493 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 -1.7469 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 0.9416 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3924 -1.7674 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 -3.1434 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -3.1411 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 -3.8393 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0614 0.9430 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0627 0.9396 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4504 0.4151 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4525 0.4123 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 -1.2221 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6290 -1.2179 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9016 -2.1411 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8939 -2.1398 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4419 -2.0693 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 -3.6872 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7073 -3.6832 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 -4.9248 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 23 1 0 0 0 0
19 30 1 0 0 0 0
20 24 2 0 0 0 0
20 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 25 2 0 0 0 0
23 35 1 0 0 0 0
24 25 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole
4.2 InChl
InChI=1S/C17H12F3NO3S/c1-25(22,23)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24-21-15)17(18,19)20/h2-10H,1H3
4.3 InChlKey
KKBWWVXRKULXHF-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=NOC(=C2C3=CC=CC=C3)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
