3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
-5.5829 -0.7472 0.0537 S 0 0 0 0 0 0 0 0 0 0 0 0
7.4148 -1.5507 0.6431 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9503 0.0878 -0.6732 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6283 0.4593 1.4451 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7354 -1.6605 1.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7639 -1.2055 -1.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 -1.2300 -0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0812 0.0472 0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7187 0.8768 -0.5863 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9544 1.6243 -0.3973 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8729 -0.7431 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 0.6691 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8918 0.1394 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2443 -1.3199 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 1.2206 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5905 -0.2544 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6951 0.6170 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6600 -0.0225 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4686 1.6526 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1349 0.0983 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4109 1.2392 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0851 0.5996 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 -0.7101 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7574 -0.9926 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2480 1.3114 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6966 0.0319 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 -0.2380 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 -1.5642 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4229 1.5167 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 0.6179 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -0.4913 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5122 -2.0831 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 -1.8480 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4973 1.7537 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0143 1.9643 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 0.3541 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0637 -0.7502 -2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8932 0.7662 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4800 2.1184 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1999 2.4657 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5813 1.2193 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8531 0.9114 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3592 -0.3639 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3188 -0.6565 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5355 0.5120 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0995 2.0688 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3948 1.6410 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5248 1.8571 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 -1.5534 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0539 -2.0146 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9346 2.1511 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 27 1 0 0 0 0
7 18 2 0 0 0 0
8 11 1 0 0 0 0
8 38 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
9 48 1 0 0 0 0
10 22 2 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(tert-butylsulfonylamino)-N-[5-(trifluoromethyl)pyridin-2-yl]cyclohexane-1-carboxamide
4.2 InChl
InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)
4.3 InChlKey
WGEWUYACXPEFPO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)S(=O)(=O)NC1CCC(CC1)C(=O)NC2=NC=C(C=C2)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
