3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-0.8777 -5.3466 0.7816 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.6816 -1.6486 0.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0505 -1.8197 -2.7591 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0172 -0.7534 2.3817 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 1.9495 -1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 1.9389 0.5712 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6548 0.0590 -0.8524 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7675 0.6470 0.3574 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2560 0.4630 0.3243 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5984 1.1763 -0.7615 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4512 0.9152 0.3234 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 0.0326 -0.9936 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4396 1.1828 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1002 2.0728 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 -1.3263 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1903 0.9686 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0010 1.3093 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 3.2204 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0656 -2.1802 -1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7758 -1.7044 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6784 0.9497 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1799 0.5572 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3258 1.0906 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9262 1.1900 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 -3.4255 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3007 -2.9496 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9063 0.3733 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7691 -0.1553 1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2918 -3.8102 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1611 -0.2635 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3647 -0.2518 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 2.1340 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4215 1.5564 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7424 -0.2153 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7418 2.0636 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9921 0.1466 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9260 2.6055 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6762 3.1118 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5949 3.2935 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9258 4.1674 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 -1.0478 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2818 0.1720 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 1.7560 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8687 -4.0854 -1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3992 -3.2360 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6355 -0.8176 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8515 -1.1940 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8716 3.0981 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4095 2.1574 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9967 0.0605 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3305 2.9591 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 34 1 0 0 0 0
3 19 1 0 0 0 0
4 28 1 0 0 0 0
5 17 2 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 37 1 0 0 0 0
7 12 1 0 0 0 0
7 16 2 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 50 1 0 0 0 0
10 33 2 0 0 0 0
11 34 2 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 25 1 0 0 0 0
20 26 2 0 0 0 0
20 41 1 0 0 0 0
21 31 2 0 0 0 0
21 32 1 0 0 0 0
22 24 1 0 0 0 0
22 28 2 0 0 0 0
23 24 2 0 0 0 0
23 27 1 0 0 0 0
23 33 1 0 0 0 0
24 43 1 0 0 0 0
25 29 2 0 0 0 0
25 44 1 0 0 0 0
26 29 1 0 0 0 0
26 45 1 0 0 0 0
27 30 2 0 0 0 0
28 30 1 0 0 0 0
30 46 1 0 0 0 0
31 34 1 0 0 0 0
31 47 1 0 0 0 0
32 35 2 0 0 0 0
32 48 1 0 0 0 0
33 49 1 0 0 0 0
35 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-chloro-2-fluorophenyl)-2-(2-chloropyridin-4-yl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C24H16Cl2F2N6O/c1-11-21(24(35)32-19-6-13-10-30-34-18(13)9-17(19)28)22(15-3-2-14(25)8-16(15)27)33-23(31-11)12-4-5-29-20(26)7-12/h2-10,22H,1H3,(H,30,34)(H,31,33)(H,32,35)
4.3 InChlKey
KZYAHEIPPAPADQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(N=C(N1)C2=CC(=NC=C2)Cl)C3=C(C=C(C=C3)Cl)F)C(=O)NC4=C(C=C5C(=C4)C=NN5)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
