3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-8.0307 1.2072 -1.8685 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.4044 -0.6505 -1.4343 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2302 0.3451 -2.2778 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6446 -0.9972 -0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7426 -1.9634 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0046 -0.7782 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 0.7468 0.6062 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4036 0.9759 -0.6451 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3426 -1.3496 -0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2824 -0.1628 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5194 0.9501 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6409 -1.0841 1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 0.4151 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 -1.6011 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6149 -0.4619 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 0.4576 1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0315 -0.9753 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2855 1.3384 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9317 -0.6616 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 2.6830 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8775 3.4712 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 1.5445 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7301 0.0215 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4432 -1.0021 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0235 2.8988 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0400 0.3641 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7531 -0.6594 1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5516 0.0238 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9211 -0.3290 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2785 -2.2925 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1222 -2.4745 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0908 1.5195 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 1.6595 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0302 -0.5271 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 -1.9401 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 1.2572 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 -0.1433 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 -2.3012 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4908 -2.1869 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0313 0.1713 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8701 1.0426 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9318 -0.3129 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 -2.5023 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0985 3.1286 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 4.5301 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8390 -1.5422 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7211 3.5111 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1522 -0.9263 2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9681 1.6583 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5707 0.2837 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0300 -3.0220 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7981 -3.4158 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 29 1 0 0 0 0
2 30 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 43 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
7 22 1 0 0 0 0
8 22 1 0 0 0 0
8 29 1 0 0 0 0
8 49 1 0 0 0 0
9 29 2 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 20 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 50 1 0 0 0 0
30 31 2 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)
4.3 InChlKey
LCVIRAZGMYMNNT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1OC2=C(C(=CC=C2)Cl)F)(CC3=NC(=CC=C3)NC4=NC=CS4)C(=O)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
