3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
5.1454 3.2400 0.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 -0.0721 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7538 1.2917 0.2159 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8764 -2.3749 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 1.4417 0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -0.4898 0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 -2.6908 -0.2251 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 0.0589 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6429 0.9253 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4184 0.1952 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1673 1.0348 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9785 -0.6443 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2042 1.4477 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8803 0.0740 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7539 -1.9566 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6084 -0.4968 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 -2.5274 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4093 -1.7975 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5027 0.0320 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6346 -0.7688 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1717 -1.8271 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 2.2918 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 2.0346 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9645 -0.1928 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4214 -2.1287 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1132 1.1251 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0611 2.7747 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4969 0.9385 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7047 -0.8101 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2652 0.6460 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2173 1.9024 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8358 -0.7545 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8524 0.3876 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5772 0.1123 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4136 1.8543 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6920 0.5479 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4539 2.2890 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6373 1.6753 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 1.0908 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5775 -2.5494 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1869 0.0903 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3404 -3.5426 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8804 -3.3903 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 1.7633 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 3.1634 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8280 -0.8454 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2475 -2.8300 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0996 1.5714 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 3.3567 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 1.9369 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1749 3.4112 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
4 43 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 19 2 0 0 0 0
6 21 1 0 0 0 0
7 21 2 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
19 20 1 0 0 0 0
20 24 1 0 0 0 0
20 25 2 0 0 0 0
22 27 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C20H24N6O/c1-3-26-18(27)9-4-15-14-21-20(23-19(15)26)22-16-5-7-17(8-6-16)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13H2,1-2H3,(H,21,22,23)
4.3 InChlKey
BUNLBUQVVVGGJD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C(=O)C=CC2=CN=C(N=C21)NC3=CC=C(C=C3)N4CCN(CC4)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
