3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.1771 -2.1256 0.7122 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1805 1.6160 -0.5698 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 -0.5497 -0.6104 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9748 0.4851 1.2761 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8184 1.4891 1.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 -0.2650 -1.8256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 -1.6377 1.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 -2.9714 1.4331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 1.8733 2.0292 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1966 0.3032 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6153 -0.0934 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5838 -1.1500 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3274 0.8666 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9878 0.8441 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0692 0.2563 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 1.4667 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 0.2883 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0397 -0.7389 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0881 1.3813 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 -0.6732 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1367 0.4197 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4699 1.4469 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3270 -3.0230 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6140 0.4914 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0281 0.7513 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9860 -0.0018 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3627 0.0850 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6356 -1.6796 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 -1.7574 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7014 1.6582 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 2.1884 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9623 -1.4623 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0094 2.3063 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1568 -2.5275 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 -4.0126 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5285 -3.1322 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 18 1 0 0 0 0
1 23 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 9 1 0 0 0 0
5 13 1 0 0 0 0
6 15 2 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
4.2 InChl
InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
4.3 InChlKey
OYIKARCXOQLFHF-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3
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
