3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-6.6509 -0.8976 0.7375 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 3.7997 0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4964 2.5357 0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 -5.0772 0.3519 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9252 -2.3357 -0.6821 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4734 -0.0613 -0.6132 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6654 -0.9218 -0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 2.2358 -0.5438 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0717 2.8950 0.6258 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5668 -2.6495 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 -4.0265 -1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3625 -2.6127 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7074 -5.1671 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1427 -3.8033 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1111 -6.2032 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 -1.0492 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9411 1.1807 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0909 0.3410 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2458 1.4360 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4924 0.5534 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7398 2.8070 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9029 1.8113 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3788 2.3127 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 3.2027 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 1.4979 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5065 3.2778 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 1.5728 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1462 2.4627 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 1.3457 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9232 0.3088 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1861 1.1842 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 -0.8899 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8949 -0.0143 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6177 -1.0513 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2261 -1.9175 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 -4.1489 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 -4.1012 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2455 -1.6844 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 -2.6307 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 -6.1142 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7339 -5.1646 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8392 -3.7208 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 -3.7517 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 -3.0856 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 -6.1649 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2542 -7.1535 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8773 -6.2163 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4155 3.0407 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9164 2.0541 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4656 3.8128 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6369 3.8424 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4585 0.8127 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 3.9724 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8704 0.9449 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1758 0.4153 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4057 1.9885 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4194 -1.6957 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6627 -0.1401 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1703 -1.9842 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 2 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 16 1 0 0 0 0
6 17 2 0 0 0 0
7 16 2 0 0 0 0
7 18 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
8 48 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 55 1 0 0 0 0
31 33 2 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-bromo-2-[(1-methylpiperidin-4-yl)amino]-4-(4-phenoxyanilino)-6H-pyrido[4,3-d]pyrimidin-5-one
4.2 InChl
InChI=1S/C25H25BrN6O2/c1-32-13-11-17(12-14-32)29-25-30-22-20(26)15-27-24(33)21(22)23(31-25)28-16-7-9-19(10-8-16)34-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H,27,33)(H2,28,29,30,31)
4.3 InChlKey
SXWMIXPJPNCXQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)NC2=NC3=C(C(=O)NC=C3Br)C(=N2)NC4=CC=C(C=C4)OC5=CC=CC=C5
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
