3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
6.2718 0.0965 -2.1355 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9257 2.1272 1.8049 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 -1.7573 1.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2557 2.5545 -0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 -1.3030 -1.5827 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 -0.4922 0.4819 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 -0.3508 -0.9613 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2860 0.1461 0.2082 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0137 2.0515 -0.3776 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4791 -1.5266 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5925 -1.0116 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -1.0813 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 -0.6835 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 -2.1171 -1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6932 -1.6697 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 -2.1780 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0913 -1.6652 -2.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 -0.5455 2.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8466 0.2924 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9465 -1.1276 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0778 0.4934 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6556 0.7112 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 0.1638 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1180 1.1130 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6958 1.3305 1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1696 -1.7828 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9271 1.5315 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0791 0.7511 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2998 -1.1085 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0650 2.8448 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5772 4.1931 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7605 -2.5167 -2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6941 -2.6444 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 -0.7544 -3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 -2.3588 -2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 -2.1472 -3.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 0.2620 2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 -1.3395 3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5355 -0.1413 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0921 -0.5818 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7158 0.5751 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9548 0.7081 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0763 1.2700 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5480 1.6569 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2415 -2.7899 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2779 -1.5755 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 2.4631 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4177 4.7791 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1195 4.7308 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8422 4.0653 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 27 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 30 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 13 2 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 40 1 0 0 0 0
8 28 2 0 0 0 0
8 29 1 0 0 0 0
9 28 1 0 0 0 0
9 30 1 0 0 0 0
9 47 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 26 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 28 1 0 0 0 0
23 42 1 0 0 0 0
24 27 2 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 29 2 0 0 0 0
26 45 1 0 0 0 0
29 46 1 0 0 0 0
30 31 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[2-(2,4-difluoroanilino)-1,4-dimethylbenzimidazol-5-yl]oxypyridin-2-yl]acetamide
4.2 InChl
InChI=1S/C22H19F2N5O2/c1-12-19(31-15-8-9-25-20(11-15)26-13(2)30)7-6-18-21(12)28-22(29(18)3)27-17-5-4-14(23)10-16(17)24/h4-11H,1-3H3,(H,27,28)(H,25,26,30)
4.3 InChlKey
KQQLBXFPTDVFAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1N=C(N2C)NC3=C(C=C(C=C3)F)F)OC4=CC(=NC=C4)NC(=O)C
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
