3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 0 0 0 0 0 0999 V2000
3.3813 -0.4755 1.9130 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6001 0.8617 3.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8884 -0.1551 -1.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1149 -4.1245 -0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0337 1.9733 0.4190 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3383 1.6018 2.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8437 0.3288 0.3975 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1915 0.4105 -0.0878 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 2.3052 -2.5613 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 1.3230 -1.1011 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9238 2.1408 -3.2568 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 -4.8075 -0.1073 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1203 2.6394 1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8641 0.7724 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5828 2.8593 2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3024 1.0533 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8522 2.0571 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7195 1.8150 2.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9020 2.0154 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6246 2.1818 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9073 0.6384 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 1.1394 -1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 0.9470 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4970 2.2238 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7245 2.0988 -2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4470 2.2652 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1619 0.0512 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 0.0371 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5814 0.3916 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 1.9045 -2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 1.7369 -2.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0273 -1.2421 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5772 0.1246 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9252 0.6393 1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7351 -2.4440 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 -1.2285 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2645 0.6202 2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9165 0.1056 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2602 0.3535 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 -3.6323 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9711 -2.4166 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2631 -3.6185 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5319 1.1274 4.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4666 -0.4000 -2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2495 -4.9878 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 -6.4188 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7825 -6.7923 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6265 3.6187 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6213 2.0304 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4369 -0.0411 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8884 0.4264 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6053 3.2694 3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0331 3.6094 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7755 1.7452 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8628 0.1113 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2733 0.8696 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2498 2.5281 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7473 2.1902 3.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8496 1.9326 -2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5476 2.2129 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 -0.3146 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6129 1.3833 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7769 2.0670 -3.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 2.4087 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 0.8909 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0825 -0.0626 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 2.6087 -3.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 1.9047 -3.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2848 -0.0945 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 0.9157 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -2.4812 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 -0.3052 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3040 0.3387 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 -4.5618 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 -2.3249 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3166 -5.6357 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9794 1.2773 5.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0082 2.0550 3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8516 0.2732 4.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8540 -1.3052 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9714 0.4753 -2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3692 -0.5806 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 -7.1561 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9916 -7.8359 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6020 -6.0894 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 2 0 0 0 0
2 37 1 0 0 0 0
2 43 1 0 0 0 0
3 38 1 0 0 0 0
3 44 1 0 0 0 0
4 45 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 21 1 0 0 0 0
8 27 1 0 0 0 0
8 29 1 0 0 0 0
9 24 1 0 0 0 0
9 30 1 0 0 0 0
9 67 1 0 0 0 0
10 23 2 0 0 0 0
10 30 1 0 0 0 0
11 30 2 0 0 0 0
11 31 1 0 0 0 0
12 42 1 0 0 0 0
12 45 1 0 0 0 0
12 76 1 0 0 0 0
13 15 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 16 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 25 1 0 0 0 0
19 59 1 0 0 0 0
20 26 2 0 0 0 0
20 60 1 0 0 0 0
21 22 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 23 1 0 0 0 0
22 31 2 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
28 32 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
31 68 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 38 1 0 0 0 0
33 69 1 0 0 0 0
34 37 2 0 0 0 0
34 70 1 0 0 0 0
35 40 1 0 0 0 0
35 71 1 0 0 0 0
36 41 2 0 0 0 0
36 72 1 0 0 0 0
37 39 1 0 0 0 0
38 39 2 0 0 0 0
39 73 1 0 0 0 0
40 42 2 0 0 0 0
40 74 1 0 0 0 0
41 42 1 0 0 0 0
41 75 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 83 1 0 0 0 0
47 84 1 0 0 0 0
47 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[[3-(3,5-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
4.2 InChl
InChI=1S/C35H38N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h5-13,18-21H,1,14-17,22-23H2,2-4H3,(H,37,44)(H,36,38,39)
4.3 InChlKey
DVBPRWJMHURKHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4CN(C(=O)N(C4=N3)CC5=CC=C(C=C5)NC(=O)C=C)C6=CC(=CC(=C6)OC)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
