3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 0 0 0 0 0 0999 V2000
-9.4630 3.2652 -0.0011 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.5421 4.0097 0.6768 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.8296 3.4991 -1.4173 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 -0.5449 -2.3156 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6648 0.5904 0.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6308 -1.3481 -0.1257 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5203 -0.1387 -0.9752 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5033 0.1396 0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5251 -0.5089 2.6752 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2222 -1.6325 -0.1803 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4367 0.3962 1.6653 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2367 2.3778 0.3044 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 -1.1344 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5315 -0.7858 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5727 -2.1314 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2115 -0.2616 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2361 -0.6722 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4953 -3.4829 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8088 -1.5107 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 -0.8795 2.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 -2.2490 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2408 0.5316 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 -4.2213 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9083 -3.6044 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8215 -4.1697 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0893 -0.0121 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4884 -0.2942 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9276 0.0586 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3366 0.9513 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3172 1.3575 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8263 -0.9248 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6678 1.6881 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2390 0.6531 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3421 1.8102 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1768 -0.5940 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5977 0.7125 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1412 1.2174 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1126 2.0658 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1171 3.0859 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0963 2.6908 -1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -0.3169 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8930 -2.0481 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7931 -0.4586 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7706 -1.2610 3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1146 -0.0683 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 1.5265 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 0.6495 -2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6290 -5.2781 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8122 -4.1925 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4145 -4.0930 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3813 -3.7278 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7001 -5.2362 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0085 -2.2471 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7752 0.3857 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5994 2.1216 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5392 -1.9423 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5044 -0.0416 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4670 2.0812 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9000 -1.3511 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6535 0.9512 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0822 0.9871 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5791 3.3081 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6743 1.9186 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7993 3.3321 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 39 1 0 0 0 0
3 39 1 0 0 0 0
4 17 2 0 0 0 0
5 27 2 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
8 16 2 0 0 0 0
8 26 1 0 0 0 0
9 20 1 0 0 0 0
9 26 2 0 0 0 0
10 21 1 0 0 0 0
10 27 1 0 0 0 0
10 53 1 0 0 0 0
11 26 1 0 0 0 0
11 29 1 0 0 0 0
11 54 1 0 0 0 0
12 34 1 0 0 0 0
12 38 2 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
27 28 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 33 1 0 0 0 0
29 34 2 0 0 0 0
30 32 1 0 0 0 0
30 55 1 0 0 0 0
31 35 2 0 0 0 0
31 56 1 0 0 0 0
32 36 2 0 0 0 0
32 39 1 0 0 0 0
33 37 2 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
35 36 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
37 38 1 0 0 0 0
37 61 1 0 0 0 0
38 40 1 0 0 0 0
40 62 1 0 0 0 0
40 63 1 0 0 0 0
40 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-methyl-3-[1-methyl-7-[(6-methylpyridin-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C28H24F3N7O2/c1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22/h4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36)
4.3 InChlKey
SZNYUUZOQHNEKB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CC4=CN=C(N=C4N(C3=O)C)NC5=CN=C(C=C5)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
