3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
1.4437 2.8719 0.2873 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.0946 2.1152 -0.2338 F 0 0 0 0 0 0 0 0 0 0 0 0
8.8430 -0.5786 0.8063 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 -0.0336 0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4365 2.2115 -0.3649 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8558 -0.5744 2.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4439 -0.1360 -0.2291 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3980 0.3740 0.9014 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 -0.1735 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6891 -1.3032 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2570 -0.2345 -1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7927 -0.1486 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8458 1.1508 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6225 -1.2197 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2878 0.0471 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1525 -0.1852 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6170 -0.2709 -2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 1.1960 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3519 -2.6556 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5648 -0.2464 -1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2638 -0.2620 -3.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3972 -0.1284 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1412 -0.1579 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8487 -0.2457 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 0.9010 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4161 -1.5048 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9800 0.7885 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7654 -1.6172 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5473 -0.4706 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4759 0.4909 1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 -0.0958 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -2.1102 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 -0.3255 -3.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 -2.8960 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6432 -3.4589 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1266 -2.6770 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6115 -0.3074 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 0.6364 -2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 -1.1493 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7546 -0.2941 -3.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1001 -1.0079 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2478 0.7491 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8170 -2.4056 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5632 0.7847 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5887 1.6811 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2074 -2.5972 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4246 0.4143 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4023 1.4686 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4062 -0.2966 2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 25 1 0 0 0 0
3 29 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 13 2 0 0 0 0
6 23 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 23 1 0 0 0 0
8 30 1 0 0 0 0
8 44 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
10 19 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxopyridin-1-yl]-N,4-dimethylbenzamide
4.2 InChl
InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
4.3 InChlKey
KCAJXIDMCNPGHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC)N2C(=CC(=C(C2=O)Br)OCC3=C(C=C(C=C3)F)F)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
