3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-4.3292 3.2274 1.9493 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5615 5.2181 -0.4833 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.5666 -1.5831 0.6790 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 -3.5051 -0.3420 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3184 -1.6856 -1.4854 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0703 -0.4014 -2.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0912 -2.4454 1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 -1.2643 -0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3510 -0.4137 -0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -2.4875 0.1503 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 -0.3741 0.0526 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3734 0.3526 -1.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2398 0.2828 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8918 0.5077 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7565 0.4238 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3132 1.1712 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 -1.4623 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1412 -1.3663 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5115 -0.1321 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 -2.5040 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8689 -0.0742 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5684 -1.2698 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5314 1.2059 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5001 1.5822 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 2.0643 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5762 -2.5317 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 2.8171 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8387 3.2991 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 3.6756 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0569 -2.3272 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 -1.4133 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9055 1.3390 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8829 -0.3021 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7791 1.2754 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2617 1.0907 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3692 -0.4772 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0282 0.9544 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2136 -0.5717 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4067 1.2064 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9577 2.2088 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8898 0.3601 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4341 0.0824 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 0.7955 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 -3.4985 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7548 0.9196 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4526 1.7880 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1934 -3.1361 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 -3.0606 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5696 3.9552 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 29 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 30 1 0 0 0 0
6 12 1 0 0 0 0
6 42 1 0 0 0 0
7 17 2 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 41 1 0 0 0 0
10 20 2 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(3,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
4.2 InChl
InChI=1S/C20H19Cl2F3N2O3/c21-14-6-5-11(8-15(14)22)13-7-12(9-26-19(13)30-10-20(23,24)25)18(29)27-16-3-1-2-4-17(16)28/h5-9,16-17,28H,1-4,10H2,(H,27,29)/t16-,17-/m1/s1
4.3 InChlKey
GYXGGHPMGUITOT-IAGOWNOFSA-N
4.4 Canonical SMILES
C1CCC(C(C1)NC(=O)C2=CC(=C(N=C2)OCC(F)(F)F)C3=CC(=C(C=C3)Cl)Cl)O
4.5 lsomeric SMILES
C1CC[C@H]([C@@H](C1)NC(=O)C2=CC(=C(N=C2)OCC(F)(F)F)C3=CC(=C(C=C3)Cl)Cl)O
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
