3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
7.6049 1.6308 0.1086 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.9294 3.0790 0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 0.0052 0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0685 1.2412 -0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5260 -2.4546 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 1.2986 0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9588 -0.6010 0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8351 -2.8415 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7168 -0.8183 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6277 1.3339 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9159 -0.0215 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8612 2.0611 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2470 -0.6099 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2480 1.9674 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 -1.8420 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 0.0092 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -2.4551 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9086 -0.6039 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7414 -1.8360 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2230 -0.1122 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3284 -0.9490 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8378 -1.9420 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2578 2.1540 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7195 1.8654 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6755 -0.4092 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0735 -2.3109 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8783 0.9130 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6178 2.2486 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5960 -1.7036 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9192 -1.1600 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7021 1.2226 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7495 1.9583 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7922 0.1671 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8153 -0.6374 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9720 3.0031 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7033 2.3165 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3823 2.8922 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1814 2.2258 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1533 1.3696 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 -2.3459 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2770 0.9577 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7083 -3.4132 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 -0.1112 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5005 -3.4571 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5465 1.7799 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5411 3.1610 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 -1.1106 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8780 -3.0400 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3299 2.6342 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2584 1.2815 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 2.9298 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 24 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
5 44 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 20 2 0 0 0 0
7 22 1 0 0 0 0
8 22 2 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
20 21 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
23 28 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-bromo-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C20H23BrN6O/c1-3-27-18-14(12-17(21)19(27)28)13-22-20(24-18)23-15-4-6-16(7-5-15)26-10-8-25(2)9-11-26/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,23,24)
4.3 InChlKey
OHWBHQSNFBTBIT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=NC(=NC=C2C=C(C1=O)Br)NC3=CC=C(C=C3)N4CCN(CC4)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
