3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 0 0 0 0 0 0999 V2000
5.5595 1.4109 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5891 2.8928 0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 1.3368 0.3541 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5716 -0.6027 -0.1879 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 1.2120 0.4325 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7606 -0.7067 0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3728 -1.7840 -0.3538 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2915 -0.7515 -0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 1.0838 0.5139 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1359 2.7100 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1359 3.7010 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 3.5211 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9816 4.7238 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 0.6314 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5412 0.7510 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -0.6340 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4147 -1.2214 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7969 -1.3717 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 -1.2796 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 0.4830 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1764 -1.9208 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4857 -0.4173 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6979 -1.9518 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9968 -0.4961 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6496 -1.3947 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1251 -2.0897 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4408 -0.2553 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8304 -2.1356 -1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3060 -2.8307 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8095 0.6440 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8235 -1.8695 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3256 -0.6361 -2.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2322 -2.0849 2.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1592 1.1075 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4067 -1.1686 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1586 -2.8536 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8436 1.5571 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0911 -0.7189 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3213 3.4090 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1064 2.7764 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 3.4356 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9873 3.9950 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1015 3.6956 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 3.2268 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 5.3721 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 5.3404 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 -2.2951 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5274 -1.0834 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 -2.2691 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7260 -1.9605 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8495 -2.8088 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2515 0.5818 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1824 -1.1389 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9746 -2.9150 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0065 -1.1661 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3146 0.3365 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4969 -0.3710 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3795 2.0614 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5046 -2.1659 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5775 -3.3958 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3253 -1.7805 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2138 -1.0889 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1069 -2.8447 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2116 -0.5177 -3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9702 0.3750 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5704 -1.1696 -3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2375 -2.4623 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6214 -2.7232 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1411 -1.0723 2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9581 1.8308 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5888 -2.2368 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0779 -3.4309 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3270 -1.4613 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1221 4.4803 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 3.2686 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 2.9258 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 37 1 0 0 0 0
2 39 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 14 2 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 31 1 0 0 0 0
8 19 1 0 0 0 0
8 20 2 0 0 0 0
9 20 1 0 0 0 0
9 30 1 0 0 0 0
9 58 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
12 44 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
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 28 1 0 0 0 0
25 32 1 0 0 0 0
26 29 2 0 0 0 0
26 33 1 0 0 0 0
27 34 2 0 0 0 0
27 35 1 0 0 0 0
28 36 2 0 0 0 0
28 59 1 0 0 0 0
29 36 1 0 0 0 0
29 60 1 0 0 0 0
30 37 2 0 0 0 0
30 38 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 37 1 0 0 0 0
34 70 1 0 0 0 0
35 38 2 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
38 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
4.2 InChl
InChI=1S/C30H37N7O2/c1-20-7-5-8-21(2)27(20)36-19-22-18-31-29(33-28(22)37(30(36)38)23-9-6-10-23)32-25-12-11-24(17-26(25)39-4)35-15-13-34(3)14-16-35/h5,7-8,11-12,17-18,23H,6,9-10,13-16,19H2,1-4H3,(H,31,32,33)
4.3 InChlKey
GVBAXIVNAHMIGH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N2CC3=CN=C(N=C3N(C2=O)C4CCC4)NC5=C(C=C(C=C5)N6CCN(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
