3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-1.2374 5.7776 0.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9785 -0.0717 -0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3038 3.0511 0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2235 -1.1357 -0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2329 1.2715 0.0621 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5269 -0.9959 -0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8955 -3.3603 -0.3629 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4380 -1.6708 0.3946 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7339 -1.8767 0.2372 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0387 -2.0019 0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5810 4.0062 -0.7872 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1152 0.8061 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0517 1.6728 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 3.4885 1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 1.2437 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 5.4067 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4462 0.2210 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 -0.5386 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8853 -1.5466 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 4.8983 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 3.6329 -2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 -0.0561 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2331 -2.1010 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 -0.5221 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8232 0.2986 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0552 -1.7944 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1410 -0.1529 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3729 -2.2460 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8918 -4.2641 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3870 -2.6265 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4158 -1.4252 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1694 -3.9519 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9133 -1.2043 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3854 -1.5696 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9265 -0.6626 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 4.0345 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 3.4763 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2167 2.8183 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 2.2185 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7969 1.3353 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5784 6.1507 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 5.4658 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2735 0.2196 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4792 0.5486 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9125 -1.7338 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5887 -2.4770 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1635 5.2610 2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1063 4.9328 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7240 3.5339 -2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 2.6798 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2014 4.3932 -2.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6398 1.2912 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 -2.4542 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 0.5384 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 -3.2389 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6258 -5.2805 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3598 -2.2859 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9494 -4.6976 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8575 -2.8138 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9077 -2.9245 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0058 -2.4664 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3867 -1.0474 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9549 -0.3661 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9231 -1.1694 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3239 0.2463 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 33 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 13 2 0 0 0 0
5 22 1 0 0 0 0
6 18 1 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
7 29 1 0 0 0 0
8 23 1 0 0 0 0
8 30 2 0 0 0 0
9 31 1 0 0 0 0
9 33 1 0 0 0 0
9 59 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 60 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
14 20 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 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
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 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 31 2 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
32 58 1 0 0 0 0
34 35 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
4.2 InChl
InChI=1S/C25H30N8O2/c1-3-26-25(34)29-19-7-5-18(6-8-19)22-30-21-15-32(24-27-10-4-11-28-24)12-9-20(21)23(31-22)33-13-14-35-16-17(33)2/h4-8,10-11,17H,3,9,12-16H2,1-2H3,(H2,26,29,34)/t17-/m0/s1
4.3 InChlKey
WQBAZXIQANTUOY-KRWDZBQOSA-N
4.4 Canonical SMILES
CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CCN(C3)C4=NC=CC=N4)C(=N2)N5CCOCC5C
4.5 lsomeric SMILES
CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CCN(C3)C4=NC=CC=N4)C(=N2)N5CCOC[C@@H]5C
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
