3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-4.1296 -0.4376 -0.4211 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8816 0.5977 -1.1905 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2679 0.0158 0.3863 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -1.0542 -1.5164 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 -0.7141 0.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4052 0.8205 -1.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 -1.6964 -1.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0856 2.8239 -0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 1.9906 1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 -0.5126 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 -1.4242 -0.0463 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2916 -0.6337 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3277 0.6028 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6871 0.6633 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8082 -1.7490 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4487 -1.8095 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4764 -0.4619 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0951 -2.6005 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 -0.3572 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 1.8421 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5732 4.0944 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8668 -1.8096 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1841 1.6221 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 -2.6770 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0125 -2.7811 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 -2.2610 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 -3.1596 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3357 -3.2860 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0133 -0.3124 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6860 -1.2533 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6032 0.5419 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5253 4.5165 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6121 3.9890 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0538 4.7660 -0.9410 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 10 1 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
4 17 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 20 2 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoate
4.2 InChl
InChI=1S/C12H13F3O5S/c1-7(12(13,14)15)20-10-5-4-8(21(3,17)18)6-9(10)11(16)19-2/h4-7H,1-3H3
4.3 InChlKey
BVJQZAHQFKJQSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OC
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
