3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 0 0 0 0 0 0999 V2000
-4.4500 -1.4224 2.6691 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3282 -1.2784 -2.8078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 2.6432 0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4549 0.8295 0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4659 3.3213 0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1090 -2.3416 0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9960 1.0655 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0675 -1.2289 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9627 -0.1154 0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1844 -3.6334 -0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6803 -0.4044 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1854 -0.0905 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3533 -1.3761 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7794 0.5783 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5805 1.4270 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 4.7418 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8515 -1.1052 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 5.5016 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4294 5.0705 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3774 5.1421 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5820 -0.3719 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3292 2.7477 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 -2.4075 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 2.3590 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0497 -1.3294 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3165 -0.1627 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9399 -2.4903 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2696 -1.2622 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 -2.5184 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4968 -1.3521 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -3.6432 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -1.3950 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1670 -1.3315 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6152 -1.4171 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5614 -1.3536 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2855 -1.3963 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9545 -1.0292 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8501 -1.0087 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8981 0.4896 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9351 0.5165 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5959 -2.0068 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6314 -1.9520 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3350 1.5055 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6656 0.1384 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0288 0.7638 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5821 1.6674 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6069 -0.4892 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 -0.5399 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1166 5.2726 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1550 5.2256 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3797 6.5853 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 4.6492 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 4.6961 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 6.1549 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 6.2312 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8659 4.8206 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 4.7182 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5259 -0.5988 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8620 0.0580 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0916 -1.3350 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2052 3.2820 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4053 2.6154 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9412 3.3981 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4296 3.0020 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 -3.2237 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0106 1.0279 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 -3.4727 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6061 -4.6321 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1955 -1.4503 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1001 -1.3378 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3711 -1.4134 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 33 1 0 0 0 0
3 24 2 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
5 64 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
6 65 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
7 66 1 0 0 0 0
8 23 2 0 0 0 0
8 28 1 0 0 0 0
9 26 1 0 0 0 0
9 28 2 0 0 0 0
10 23 1 0 0 0 0
10 31 2 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 21 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 22 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
25 26 2 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
29 67 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 68 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
34 36 2 0 0 0 0
34 69 1 0 0 0 0
35 36 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
4.2 InChl
InChI=1S/C26H35Cl2N7O/c1-6-35(7-2)14-9-8-13-29-24-30-16-17-15-18(21-19(27)11-10-12-20(21)28)23(31-22(17)32-24)33-25(36)34-26(3,4)5/h10-12,15-16H,6-9,13-14H2,1-5H3,(H3,29,30,31,32,33,34,36)
4.3 InChlKey
MKVMEJKNLUWFSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=C(C=CC=C3Cl)Cl)NC(=O)NC(C)(C)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
