3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 0 0 0 0 0 0999 V2000
4.4528 0.0115 2.6861 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.2284 -2.1722 0.4122 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4026 -1.9902 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4172 -0.5398 -0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7129 -2.2134 -0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 -0.4859 -0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8730 2.7260 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 1.1380 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 3.4937 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8667 -0.5407 -0.7439 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6324 -0.0163 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2645 -1.9977 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8682 -0.7631 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5450 -2.6811 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2810 0.2769 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9207 -2.9125 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3273 1.5214 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 -0.1538 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1946 2.3354 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9696 0.6601 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0158 1.9048 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1820 0.8680 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1313 1.8779 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 0.3012 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9878 -0.8296 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 -1.5278 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5506 1.5721 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 2.4397 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4276 0.0309 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 3.1779 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0154 -1.7178 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 -0.1147 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0504 -0.0774 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1669 -0.4765 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5442 -0.3686 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4200 -0.3309 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5829 -0.7401 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5993 -0.0008 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7917 -1.6846 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5447 -0.1269 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7721 1.0513 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4419 -2.3144 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0359 -2.3304 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7380 -0.4114 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0427 -0.5107 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6772 -2.4906 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4247 -3.7639 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7860 -2.5895 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1412 -2.7392 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8185 -3.9918 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2318 1.8688 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0374 -1.1062 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2424 3.3013 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0906 0.3075 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0654 3.7111 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 -1.2847 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0630 -2.4752 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 2.4059 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3223 4.0317 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2549 -1.9719 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5356 -0.8221 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7445 -2.5338 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 0.0317 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 -0.4715 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8876 -0.4147 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4753 0.9492 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6647 -2.2911 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 37 1 0 0 0 0
2 39 1 0 0 0 0
3 25 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 21 1 0 0 0 0
7 28 1 0 0 0 0
7 55 1 0 0 0 0
8 22 2 0 0 0 0
8 28 1 0 0 0 0
9 28 2 0 0 0 0
9 30 1 0 0 0 0
10 38 1 0 0 0 0
10 39 2 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
18 20 2 0 0 0 0
18 52 1 0 0 0 0
19 21 2 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
22 23 1 0 0 0 0
23 27 1 0 0 0 0
23 30 2 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
24 29 1 0 0 0 0
26 31 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 35 1 0 0 0 0
33 36 2 0 0 0 0
33 63 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
37 38 2 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
4.3 InChlKey
DHUJCQOUWQMVCG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=C(C=C3)C4=CN=CS4)Cl)NC5=CC=C(C=C5)N6CCN(CC6)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
