3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
0.7016 3.5586 0.2481 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8329 -3.4386 -0.7778 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3696 -2.1038 -1.5269 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4498 -2.8037 0.5304 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 -2.3572 -0.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1903 4.6929 0.9948 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9475 3.6604 -0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7146 -0.1752 0.5219 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7066 2.1858 1.2855 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 1.0994 0.8142 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9808 -0.8982 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 -2.1465 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 -0.2738 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2645 -1.8585 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0316 0.0100 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8130 -1.2385 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 -1.2458 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6988 -0.1248 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3874 1.0080 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 -1.2368 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7899 -1.1815 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5705 3.0810 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 -0.0006 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 -2.3533 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7901 4.1406 -1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 -0.1698 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 -2.5328 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6233 -2.9489 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3568 -0.9437 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0058 0.6590 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8037 -2.7867 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4442 -1.1773 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4076 0.3908 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1977 0.7978 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8701 -0.9841 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7632 -1.9745 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1683 0.6829 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 -2.1640 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 2.0131 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 2.9140 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2622 2.1475 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 0.1020 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1222 4.3197 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 5.0919 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5763 3.8282 -2.6507 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 9 1 0 0 0 0
1 22 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 17 2 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 37 1 0 0 0 0
9 19 1 0 0 0 0
9 39 1 0 0 0 0
10 19 1 0 0 0 0
10 23 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(ethylsulfonylamino)-5-(trifluoromethyl)pyridin-3-yl]cyclohexanecarboxamide
4.2 InChl
InChI=1S/C15H20F3N3O3S/c1-2-25(23,24)21-13-12(8-11(9-19-13)15(16,17)18)20-14(22)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3,(H,19,21)(H,20,22)
4.3 InChlKey
TUWCZRFHNIOVTC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)NC1=C(C=C(C=N1)C(F)(F)F)NC(=O)C2CCCCC2
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
