3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
2.2544 3.0909 -0.1299 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4091 0.6663 1.0877 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9380 -2.2439 -1.0779 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1159 -0.7145 -2.0942 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1043 -2.4325 -1.1998 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7568 0.8471 -0.5079 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8112 0.4402 1.6311 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5992 -1.0251 0.2311 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1992 -1.8056 1.3248 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3845 3.8213 0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 3.5146 -1.3819 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 -3.5538 -0.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 2.9507 1.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 -0.7415 -1.0775 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2036 -1.8229 0.8760 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2115 -0.7768 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1012 0.1973 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0953 -1.5457 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6085 -0.1271 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9067 1.2346 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2565 0.0711 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 2.0189 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8677 2.1453 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2173 0.9818 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 1.4096 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7934 0.5111 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 -0.7741 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3281 0.7756 -2.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 -3.1224 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1243 -3.9908 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 1.3699 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3714 -0.7205 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7568 2.9599 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 0.8743 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4034 2.9538 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 -1.4316 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 1.6184 -3.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 -0.0952 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 1.0049 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4026 -1.6210 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2487 -5.0115 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1006 -3.5924 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4650 -4.0101 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
1 11 2 0 0 0 0
1 13 1 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 18 1 0 0 0 0
4 18 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
7 19 1 0 0 0 0
8 19 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
12 29 2 0 0 0 0
13 22 1 0 0 0 0
13 35 1 0 0 0 0
14 26 1 0 0 0 0
14 27 2 0 0 0 0
15 27 1 0 0 0 0
15 29 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
20 23 1 0 0 0 0
20 31 1 0 0 0 0
21 24 2 0 0 0 0
21 32 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
25 26 2 0 0 0 0
26 28 1 0 0 0 0
28 37 1 0 0 0 0
28 38 1 0 0 0 0
28 39 1 0 0 0 0
29 30 1 0 0 0 0
30 41 1 0 0 0 0
30 42 1 0 0 0 0
30 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25)
4.3 InChlKey
OZBSSKGBKHOLGA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O
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
