3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
-5.4636 0.2857 2.5848 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-9.8016 1.2420 -0.4432 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 1.4156 -1.2360 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 2.2534 -0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4552 0.5264 -0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8242 2.0977 0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5955 0.7002 -0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 -2.6090 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1380 -0.9730 -0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 -3.3145 -0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7704 -0.1232 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3950 1.8487 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8473 0.8425 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5203 2.7438 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2948 -0.2557 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 0.2144 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 -1.5081 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9847 -1.8200 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9819 -0.5678 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1427 -2.2901 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1821 -0.6659 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1593 -1.6489 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -0.0209 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 1.7133 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9394 1.0817 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5693 -1.3035 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4455 -2.2842 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4020 0.2902 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7164 -2.9621 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0677 1.8698 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1606 0.4454 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0038 0.4303 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5209 0.7405 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3642 0.7251 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1228 0.8802 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0162 -0.4579 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7730 -1.0014 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4418 2.3553 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4843 1.7247 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8310 0.3745 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7118 1.0444 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3435 3.0034 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5232 3.6817 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5480 2.7183 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1765 -1.9000 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1197 -0.1820 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1564 -3.2626 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2174 1.4578 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9647 2.6766 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2886 -2.1174 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 -3.6008 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 -3.7968 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 2.1365 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 0.9559 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8197 2.6653 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4282 0.3140 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1149 0.8621 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8198 0.8312 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 35 1 0 0 0 0
3 16 1 0 0 0 0
4 25 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 44 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 18 1 0 0 0 0
8 27 1 0 0 0 0
8 51 1 0 0 0 0
9 21 2 0 0 0 0
9 27 1 0 0 0 0
10 27 2 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
22 26 1 0 0 0 0
22 29 2 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
23 28 1 0 0 0 0
24 30 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
26 50 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
32 34 2 0 0 0 0
32 56 1 0 0 0 0
33 35 2 0 0 0 0
33 57 1 0 0 0 0
34 35 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2,4-dichlorophenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C25H23Cl2FN6O/c1-2-34-23-15(11-19(24(34)35)18-5-3-16(26)12-20(18)27)14-30-25(32-23)31-17-4-6-22(21(28)13-17)33-9-7-29-8-10-33/h3-6,11-14,29H,2,7-10H2,1H3,(H,30,31,32)
4.3 InChlKey
DHKFOIHIUYFSOF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=C(C=C3)Cl)Cl)NC4=CC(=C(C=C4)N5CCNCC5)F
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
