3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
-6.2415 0.2580 -2.4861 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.4426 -1.7678 2.5422 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7499 0.6972 -1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -2.2827 -0.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1493 -1.7415 0.3296 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1421 -0.6177 -0.4538 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 1.1679 0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 2.9135 0.5171 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3848 3.2456 0.9647 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6819 -0.5460 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6443 -2.9482 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6130 -1.7696 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1624 -0.4960 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 0.6981 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5492 -0.2892 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9359 1.4647 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0691 -4.2009 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1618 -0.5270 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4302 -1.1568 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2916 0.9452 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9365 -0.7880 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5611 1.2393 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0023 -1.4004 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6320 2.7367 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 2.4189 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 2.3524 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 2.6176 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 0.4169 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7765 -0.5800 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4240 -1.4735 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 3.1735 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3210 0.9730 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0889 -1.0522 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7364 -1.9458 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5688 -1.7352 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0664 -0.4834 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0059 0.3706 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5520 -2.9835 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9642 -3.0103 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9606 -2.6147 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0570 -1.8685 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8025 -0.5266 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7240 -1.3173 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4960 -5.0599 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8772 -4.1177 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1248 -4.4436 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2198 -0.6802 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6418 -0.3133 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1175 0.3575 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0824 1.5885 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2981 -1.5428 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5139 -0.8715 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3161 -2.3844 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4017 3.4065 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9357 3.9009 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1569 3.2630 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -0.6620 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 4.2492 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 0.3003 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7514 -0.8972 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1271 -2.4801 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5906 -2.1030 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 19 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 14 2 0 0 0 0
7 25 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 55 1 0 0 0 0
9 24 1 0 0 0 0
9 25 2 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
16 24 2 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
20 50 1 0 0 0 0
21 29 2 0 0 0 0
21 30 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 31 1 0 0 0 0
27 56 1 0 0 0 0
28 32 2 0 0 0 0
28 57 1 0 0 0 0
29 33 1 0 0 0 0
30 34 2 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
33 35 2 0 0 0 0
33 60 1 0 0 0 0
34 35 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)
4.3 InChlKey
IFPPYSWJNWHOLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CCOC1=CC=C(C=C1)NC2=NC=C3C=C(C(=O)N(C3=N2)C)C4=C(C=CC=C4Cl)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
