3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 0 0 0 0 0 0999 V2000
6.4565 0.4514 -2.3046 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3846 -4.3052 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7375 2.1086 -0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 3.8866 -1.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5053 2.1391 0.9856 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 -3.1418 0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 -0.0578 -0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 0.4007 -0.3621 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5553 -1.4018 -0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 -3.6858 0.0771 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2549 1.1415 -1.6184 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9158 -0.2479 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8787 1.0118 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3212 0.1284 1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1945 1.7888 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6210 0.9374 1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6105 -1.0187 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7348 2.9290 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5872 -2.3231 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 -0.4230 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3864 -3.0319 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2325 -1.1319 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 -2.4362 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2875 -1.4596 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8819 -1.8970 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 -0.9901 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 -2.7253 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4828 0.9058 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8314 0.3461 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 -3.2364 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1605 -4.4635 -2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0567 1.3078 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1461 0.4796 1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8005 0.6018 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4299 0.8688 2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1312 0.2136 2.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 2.3024 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0844 0.9908 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3992 1.1243 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 3.1829 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 2.0163 -1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0256 3.0440 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8894 3.6696 -2.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7089 -0.8965 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 0.7353 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0552 1.6734 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5340 0.7171 2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4515 -0.7785 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0048 1.1965 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0930 2.7023 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8326 1.2267 2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4522 0.3038 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9411 3.2337 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6030 2.3765 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6321 3.8505 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5003 -2.7953 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4289 0.5887 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3526 -0.6439 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 -4.1514 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 -2.0779 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5533 -1.5826 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 -4.0094 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1669 -5.5327 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1882 -4.0506 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9576 -3.9784 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6926 0.9783 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 0.9195 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 -0.8092 2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5555 0.3221 3.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 2.4015 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8512 1.1940 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3988 1.4274 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 3.9722 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 1.8179 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3201 3.8058 -3.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3840 2.6932 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6759 4.4310 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 21 1 0 0 0 0
2 31 1 0 0 0 0
3 28 2 0 0 0 0
4 42 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
6 59 1 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 26 1 0 0 0 0
8 28 1 0 0 0 0
8 32 1 0 0 0 0
9 26 2 0 0 0 0
9 27 1 0 0 0 0
10 27 2 0 0 0 0
10 30 1 0 0 0 0
11 32 2 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 21 1 0 0 0 0
19 56 1 0 0 0 0
20 22 2 0 0 0 0
20 57 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
25 30 2 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 37 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 38 2 0 0 0 0
35 39 2 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 40 2 0 0 0 0
37 70 1 0 0 0 0
38 39 1 0 0 0 0
38 71 1 0 0 0 0
39 72 1 0 0 0 0
40 42 1 0 0 0 0
40 73 1 0 0 0 0
41 42 2 0 0 0 0
41 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxypyridin-2-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
4.2 InChl
InChI=1S/C32H34ClN7O3/c1-20-6-5-7-25(33)29(20)39-19-23-17-35-31(37-30(23)40(32(39)41)28-11-9-24(42-3)18-34-28)36-26-10-8-22(16-27(26)43-4)21-12-14-38(2)15-13-21/h5-11,16-18,21H,12-15,19H2,1-4H3,(H,35,36,37)
4.3 InChlKey
VQINULODWGEVBB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)Cl)N2CC3=CN=C(N=C3N(C2=O)C4=NC=C(C=C4)OC)NC5=C(C=C(C=C5)C6CCN(CC6)C)OC
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
