3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 0 0 0 0 0 0999 V2000
2.6955 3.7600 0.9291 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.7694 1.9342 1.2759 F 0 0 0 0 0 0 0 0 0 0 0 0
-10.7472 2.1287 0.3670 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.0720 3.2553 -0.4700 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.1643 0.9895 -0.7693 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4542 -1.7716 -1.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3381 -1.8565 0.2072 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9471 -1.3257 1.0949 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8032 1.4806 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9692 1.7283 -0.4989 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1714 -1.6597 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -1.0648 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6305 -1.6487 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 -1.8052 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2979 -2.3914 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 -0.9508 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 -2.0218 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6061 0.4052 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6385 -1.6547 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 -2.7338 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 -1.4741 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8347 1.0574 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8671 -1.0026 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 -2.8980 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9258 -1.6384 1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7376 -2.3505 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9652 0.3535 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1885 -2.5261 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2974 0.2206 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5248 -1.0456 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6262 0.4002 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8613 2.3667 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6387 -0.6181 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5130 1.8790 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4214 2.0840 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5836 3.7534 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9499 -0.6971 -2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2615 3.1884 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3390 4.1501 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3166 -2.7107 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 -0.0047 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4752 -1.1083 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3548 -2.1126 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4843 -0.6188 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0573 -1.2750 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8954 -2.8227 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4488 -3.4613 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9319 -2.3000 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7376 0.9753 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5786 -2.7113 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4421 -3.1866 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0437 -0.9031 2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8593 2.1215 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7444 -1.5560 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8128 -3.4565 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3402 -1.2037 2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 -2.7924 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6141 -3.3475 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0599 -0.6669 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5656 -0.3880 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3191 -1.6071 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7539 1.1145 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3807 4.4765 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0526 -0.9555 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7103 -1.4612 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3253 0.2612 -2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1249 5.2053 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 35 1 0 0 0 0
5 27 1 0 0 0 0
5 35 1 0 0 0 0
6 30 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 28 1 0 0 0 0
8 30 1 0 0 0 0
8 59 1 0 0 0 0
9 29 1 0 0 0 0
9 32 1 0 0 0 0
9 34 1 0 0 0 0
10 31 1 0 0 0 0
10 32 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 2 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
18 22 1 0 0 0 0
18 49 1 0 0 0 0
19 23 2 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
21 25 2 0 0 0 0
21 52 1 0 0 0 0
22 27 2 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
31 33 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 38 2 0 0 0 0
34 62 1 0 0 0 0
36 39 2 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
38 39 1 0 0 0 0
39 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33/h3-12,18,21H,2,13-17H2,1H3,(H,34,38)
4.3 InChlKey
OJICYBSWSZGRFB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC=C(C=C3)N4CCC(CC4)C5=CC=C(C=C5)OC(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
