3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 0 0 0 0 0 0999 V2000
2.4457 -2.7570 2.3695 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3052 -1.6386 -2.5291 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.5152 -0.0072 -0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 -0.1512 1.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5441 -4.4765 -2.4034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 -5.4469 1.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 2.0628 -0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7080 1.3182 0.3071 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5113 1.4284 0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2832 3.0022 0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3378 2.2846 -0.8258 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0151 4.5269 -0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9651 3.0828 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 1.0029 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8403 2.6658 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1353 2.4749 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7237 0.3398 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 3.4110 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 2.5336 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0639 1.0295 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 1.7319 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 0.1392 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 -0.9427 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 0.7012 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0519 -0.6534 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0319 2.0336 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 -2.3268 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8303 1.0372 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5221 3.2055 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 -3.2291 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6222 -2.7342 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2202 2.1263 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1514 -4.0439 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0978 -4.5389 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3890 -4.9462 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2604 5.6107 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9619 -4.3301 -2.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3286 -5.5264 2.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 3.5661 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5296 3.8672 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 0.2318 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9584 1.4101 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2586 1.8943 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1897 3.3497 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 2.1190 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 3.2562 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1990 -0.4167 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3400 -0.1762 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 3.8720 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 4.2472 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3882 3.1354 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 2.1340 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6861 -1.4167 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8078 2.6542 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4911 0.2946 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9531 2.8417 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4982 1.5170 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 -5.9677 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9465 4.6887 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0198 5.4352 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3306 5.7677 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8428 6.5355 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3619 -4.6199 -3.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 -3.2934 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3893 -4.9892 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 -6.2173 3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 -5.9155 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1574 -4.5495 3.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 31 1 0 0 0 0
3 20 2 0 0 0 0
4 22 2 0 0 0 0
5 33 1 0 0 0 0
5 37 1 0 0 0 0
6 34 1 0 0 0 0
6 38 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 21 2 0 0 0 0
10 29 1 0 0 0 0
11 28 1 0 0 0 0
11 29 2 0 0 0 0
12 29 1 0 0 0 0
12 36 1 0 0 0 0
12 59 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 26 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 53 1 0 0 0 0
26 32 2 0 0 0 0
26 54 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 55 1 0 0 0 0
30 34 1 0 0 0 0
31 33 2 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
35 58 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31)
4.3 InChlKey
PUIXMSRTTHLNKI-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=NC=C2C=C(C(=O)N(C2=N1)CCCN3CCN(CC3)C(=O)C=C)C4=C(C(=CC(=C4Cl)OC)OC)Cl
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
