3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
1.4265 3.1158 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7895 -1.9129 -2.3867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7893 -1.9143 2.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 3.3871 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 1.2637 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 0.4593 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3883 -0.2791 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9262 -2.6266 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6192 -1.0090 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 4.8387 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3062 5.3521 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 5.3364 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 5.3418 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 2.6252 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3523 -1.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 0.1658 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -1.3819 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2582 -2.1503 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 -1.8754 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 -0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 -1.5158 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7522 -1.5151 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 -1.7827 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 -1.7833 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8056 -1.9168 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 -2.8730 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2426 -1.3239 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 -2.1863 -2.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1877 -2.1875 2.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8511 4.9971 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3422 6.4471 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8517 4.9978 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9339 5.0997 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5693 4.9017 2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 6.4267 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5784 4.9118 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2151 6.4327 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 5.1019 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7614 2.9033 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0079 1.0468 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 -3.1822 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 -1.4130 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 -1.4117 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8653 -2.1239 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3389 -3.9257 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 -3.1537 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5549 -2.2577 -3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7363 -1.3653 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 -3.1547 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7360 -1.3662 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5548 -2.2595 3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9073 -0.0404 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2998 -1.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 23 1 0 0 0 0
2 28 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 40 1 0 0 0 0
6 16 1 0 0 0 0
6 20 2 0 0 0 0
7 20 1 0 0 0 0
7 27 2 0 0 0 0
8 26 2 0 0 0 0
8 27 1 0 0 0 0
9 27 1 0 0 0 0
9 52 1 0 0 0 0
9 53 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-amino-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
4.2 InChl
InChI=1S/C20H24N6O3/c1-20(2,3)26-19(27)25-17-15(8-12-10-22-18(21)24-16(12)23-17)11-6-13(28-4)9-14(7-11)29-5/h6-10H,1-5H3,(H4,21,22,23,24,25,26,27)
4.3 InChlKey
NHJSWORVNIOXIT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NC(=O)NC1=C(C=C2C=NC(=NC2=N1)N)C3=CC(=CC(=C3)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
