3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 1 0 0 0 0 0999 V2000
-4.2121 1.8888 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 4.4334 -0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0037 2.0195 0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -4.4247 -0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 0.0569 0.0919 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7582 -1.9153 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 0.1057 0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1175 -0.6680 0.0757 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 0.7507 0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2366 -3.0585 -0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 -1.4388 -0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1983 -1.7583 0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8126 -2.1567 -0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 1.5481 0.1637 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1616 2.1989 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9618 3.4396 -0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8894 2.9704 0.2260 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2171 2.4400 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7851 -0.8937 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 -0.6068 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 -2.0891 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9495 -0.2431 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8585 -3.3148 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8276 -1.7743 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 0.1553 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8465 -1.2061 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 2.1744 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4238 0.6433 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4268 -0.3209 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0741 -1.6650 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8177 0.0723 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7687 -0.7155 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2089 1.2393 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1112 -0.3363 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5512 1.6186 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5024 0.8307 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 1.9662 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 1.5521 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1843 2.4033 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4780 3.8577 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0671 3.7480 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0814 1.5865 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7609 3.2253 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6104 5.2050 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5791 1.1144 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8450 1.6889 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8606 -3.8595 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0894 2.4713 -0.7364 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0668 2.3830 1.0613 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5863 2.7247 0.1975 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6171 1.7084 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7123 -0.8851 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7378 -2.6163 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 -2.4570 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5068 -1.6158 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5080 1.8683 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8512 -0.9458 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8575 2.5239 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5475 1.1260 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 44 1 0 0 0 0
3 18 1 0 0 0 0
3 46 1 0 0 0 0
4 23 2 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 20 2 0 0 0 0
6 21 1 0 0 0 0
7 20 1 0 0 0 0
7 22 1 0 0 0 0
7 45 1 0 0 0 0
8 19 1 0 0 0 0
8 24 2 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
9 27 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 47 1 0 0 0 0
11 22 2 0 0 0 0
11 26 1 0 0 0 0
12 24 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 26 1 0 0 0 0
13 30 2 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
21 23 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 54 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 36 2 0 0 0 0
34 57 1 0 0 0 0
35 36 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
M ISO 3 48 2 49 2 50 2
4. 国际命名与标识
4.1 IUPAC Name
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[[6-phenyl-1-(trideuteriomethyl)imidazo[4,5-b]pyridin-2-yl]amino]-1H-purin-6-one
4.2 InChl
InChI=1S/C23H23N9O4/c1-31-13-7-12(11-5-3-2-4-6-11)9-25-18(13)27-22(31)30-23-26-17-19(28-21(24)29-20(17)35)32(23)16-8-14(34)15(10-33)36-16/h2-7,9,14-16,33-34H,8,10H2,1H3,(H3,24,28,29,35)(H,25,26,27,30)/t14-,15+,16+/m0/s1/i1D3
4.3 InChlKey
UHVGJHQDVDVQHH-UNSNFXJNSA-N
4.4 Canonical SMILES
CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1NC4=NC5=C(N4C6CC(C(O6)CO)O)N=C(NC5=O)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1NC4=NC5=C(N4[C@H]6C[C@@H]([C@H](O6)CO)O)N=C(NC5=O)N
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
