3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
-5.7563 -3.8098 0.1982 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4146 -1.6198 -2.2920 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4040 1.7018 0.9573 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5670 -1.3326 2.4635 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 1.9803 0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0526 1.3238 -0.4285 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 2.3502 0.6881 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2974 -1.6658 -0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5981 -0.1541 -0.0688 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 -3.6473 -1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1092 0.3656 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1126 1.0202 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9089 0.4216 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 2.5182 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3320 0.8795 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2238 -1.0220 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2668 1.2082 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 0.2954 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9783 -0.6206 1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4030 3.6713 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4340 -0.7467 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1931 -1.2047 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0369 2.2987 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5792 3.5663 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 0.7864 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2933 -1.6151 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8748 0.0367 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5206 -2.9428 -1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 -2.9573 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 -0.7147 -1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7550 0.9750 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3995 -2.3903 3.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5095 -0.5279 -2.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0123 1.1620 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3896 0.4105 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3892 1.6895 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5607 0.2445 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 -0.9870 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0721 4.6219 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0603 -2.0078 3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9882 2.2626 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2191 4.4321 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 -1.0877 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 -1.0294 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 -3.4932 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 -2.0395 4.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8780 -3.2462 2.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 -2.7375 3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8030 -1.1131 -3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6975 1.8925 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3686 0.5561 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
3 31 1 0 0 0 0
4 21 1 0 0 0 0
4 32 1 0 0 0 0
5 25 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 16 2 0 0 0 0
8 29 1 0 0 0 0
9 25 1 0 0 0 0
9 27 1 0 0 0 0
9 44 1 0 0 0 0
10 28 1 0 0 0 0
10 29 2 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 26 1 0 0 0 0
17 23 2 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 45 1 0 0 0 0
30 33 1 0 0 0 0
31 34 2 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
33 35 2 0 0 0 0
33 49 1 0 0 0 0
34 35 1 0 0 0 0
34 50 1 0 0 0 0
35 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[3-(2-chloropyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-methoxybenzamide
4.2 InChl
InChI=1S/C25H16ClF2N5O2/c1-35-19-9-8-14(13-15(19)24(34)32-22-16(27)5-4-6-17(22)28)21-23(18-10-11-29-25(26)30-18)33-12-3-2-7-20(33)31-21/h2-13H,1H3,(H,32,34)
4.3 InChlKey
ULBBNQATOALHDX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(N3C=CC=CC3=N2)C4=NC(=NC=C4)Cl)C(=O)NC5=C(C=CC=C5F)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
