3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
0.5539 4.1963 -1.4651 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7218 -2.5423 1.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0482 0.1881 0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0259 4.0310 0.6184 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9361 0.4261 0.9244 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4573 -1.3610 -0.4955 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0224 -1.4669 -0.4477 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 1.8445 1.3307 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 -3.0481 -0.6210 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4008 -3.8146 0.4727 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9219 2.6455 -0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5161 0.0812 0.9726 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2546 -1.2562 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7263 1.1744 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 -1.9044 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 -1.8327 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 1.5073 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8872 -0.2181 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 1.8614 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7277 2.5273 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0252 -3.2029 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5153 2.8813 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 3.2143 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3411 -1.8348 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5872 2.8727 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9100 -2.6609 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2641 -3.0137 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0986 -1.3696 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 -2.5365 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4477 -1.7120 -1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6538 2.0237 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1878 -3.7913 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 1.7180 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4222 0.5286 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3996 0.2749 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8800 2.3641 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 1.2050 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2787 0.0253 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2367 1.2445 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 0.9789 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 -1.8640 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 1.6198 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2169 -3.0597 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 -3.9501 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0194 -3.6207 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3647 -0.8709 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9218 3.4136 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3835 -3.0541 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 -0.7266 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0382 -1.3501 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9598 0.8975 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7704 3.0569 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7407 1.3737 2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0256 -4.3416 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0594 -2.9112 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2287 -0.1928 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9787 -0.6424 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0278 3.1213 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3965 1.0285 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 25 2 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 41 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
7 46 1 0 0 0 0
8 25 1 0 0 0 0
8 31 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 55 1 0 0 0 0
10 32 2 0 0 0 0
11 33 1 0 0 0 0
11 36 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 21 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
30 50 1 0 0 0 0
31 33 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
34 56 1 0 0 0 0
35 37 2 0 0 0 0
35 57 1 0 0 0 0
36 37 1 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)
4.3 InChlKey
BLMBNKDQXGINRE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(NC(=O)N1)C2=CC(=C(C=C2)F)C(=O)NCC3=CC=CC=N3)C(=O)NC4=CC5=C(C=C4)NN=C5
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
