3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-5.7639 -0.6522 0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 2.4103 0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2194 0.5360 -0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1963 0.1308 0.3886 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4718 -0.3112 0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 3.3375 0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7993 0.3456 -0.1989 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1678 -1.8838 -0.1171 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4685 -3.6779 -0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6288 0.2284 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3618 -0.8105 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3006 0.2951 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 -0.9370 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8208 0.3515 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 -0.8758 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4901 -1.0342 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6192 1.2477 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 0.9777 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9718 -0.8387 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 1.9684 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3703 1.6309 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7941 -0.5453 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1075 2.8365 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 3.8737 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5961 0.7771 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3326 -2.9604 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4395 -2.3638 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 -4.0563 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8489 1.1622 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1622 -1.7592 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0159 -0.5805 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9480 1.1749 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7219 -0.9225 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 -1.8922 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1236 1.3038 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2495 0.3542 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -0.0028 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0589 -1.7490 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 -0.7928 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2956 -2.0868 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 -0.4142 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5485 -1.1568 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2779 -1.4303 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1005 3.8737 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 2.9418 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 4.9455 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7280 1.8444 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2009 0.5055 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9278 0.2167 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 -2.8802 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3110 -1.7302 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8757 -5.0982 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 17 2 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 39 1 0 0 0 0
5 18 2 0 0 0 0
5 22 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 21 1 0 0 0 0
7 22 2 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 27 2 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
18 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
4.2 InChl
InChI=1S/C19H24N6O3/c1-27-10-11-28-14-4-2-13(3-5-14)22-18(26)17-16-15(6-7-21-16)23-19(24-17)25-9-8-20-12-25/h6-9,12-14,21H,2-5,10-11H2,1H3,(H,22,26)
4.3 InChlKey
VQRPLBOIYMUPNF-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC1CCC(CC1)NC(=O)C2=NC(=NC3=C2NC=C3)N4C=CN=C4
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
