3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
2.4727 -3.5060 0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5300 1.6493 0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7703 0.9835 0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6842 -0.9287 -0.2987 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0213 -2.5104 -0.6059 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 -3.2649 -0.5974 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6875 1.9192 0.3149 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7414 0.5565 -1.0341 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5910 1.5969 -0.7147 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6199 3.9357 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8724 3.0373 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 3.4543 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8445 3.8567 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0157 5.4012 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4665 0.6331 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9976 -0.6547 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9725 -1.6552 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -0.0148 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3327 -1.3397 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 -2.2218 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5022 -2.9495 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1711 -1.7008 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1090 0.3652 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 -2.2132 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4352 -0.0737 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5107 -1.3998 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 -0.3748 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2278 0.4388 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6061 0.7674 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 -3.7177 1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6754 2.5210 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9415 2.4027 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 -4.9931 2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 3.3901 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4608 3.1307 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2349 3.4361 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 2.4506 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 4.1237 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 4.1417 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0132 4.5398 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4484 2.8560 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 6.0489 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5681 5.5013 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6558 5.7797 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 1.3916 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0949 -2.1099 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1810 -3.7932 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 -3.5080 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5648 -0.1468 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6549 0.0987 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2185 1.4436 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4540 -1.8024 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 0.0533 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1522 1.4628 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 -3.8060 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5498 -2.8810 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 3.0209 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1979 1.7465 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 3.2533 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3196 3.3157 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1316 -4.9237 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 -5.8454 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5116 -5.1928 3.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 30 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
2 45 1 0 0 0 0
3 15 2 0 0 0 0
3 18 1 0 0 0 0
4 16 2 0 0 0 0
4 20 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
5 48 1 0 0 0 0
6 20 2 0 0 0 0
6 21 1 0 0 0 0
7 29 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 29 2 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 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
14 44 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
18 23 1 0 0 0 0
19 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
30 33 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-N-(2,2-dimethylpropyl)-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
4.2 InChl
InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)
4.3 InChlKey
SGWLRDAOCLITOM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)C2=NN=CN2C)NC3=NC=C4C=C(N=C(C4=N3)NCC(C)(C)C)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
