3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
8.7234 -0.8848 1.2645 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5175 2.0635 -0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5548 -2.8444 -1.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0241 4.6658 -1.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6695 -1.4620 -1.3950 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4199 -1.5600 -0.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 0.8039 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2686 0.3960 0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0873 0.4815 -1.2339 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5518 -1.5492 0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 -2.4443 -2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 -0.1684 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4124 -2.7362 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4011 -0.2712 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 -1.4655 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0203 -1.7704 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 0.8380 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8927 -0.7345 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0078 -0.4092 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6093 -0.8189 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4013 -0.4859 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9139 1.1345 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8096 -1.7793 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 3.1558 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1100 0.7160 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6229 -1.4774 2.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3004 -0.1910 2.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 4.4207 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9518 0.3793 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2363 -1.4239 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3014 0.2814 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0514 -0.6910 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7864 5.8312 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3328 -3.3729 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4787 -2.0209 -2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 0.4662 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5945 0.2925 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0893 -3.2483 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1082 -3.3968 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2873 2.1353 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3107 -2.7408 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1625 3.2807 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 2.9786 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5820 1.6907 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7941 -2.1908 3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9444 0.0066 3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3744 4.2945 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0915 5.2686 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3524 1.1335 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8831 -2.1280 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7400 0.9506 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 5.7142 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 6.7117 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1108 5.9730 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 16 2 0 0 0 0
4 28 1 0 0 0 0
4 33 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 19 2 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
9 18 1 0 0 0 0
9 22 2 0 0 0 0
10 30 1 0 0 0 0
10 32 2 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
21 29 1 0 0 0 0
21 30 2 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 28 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(6-chloropyridin-3-yl)-4-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-imidazo[1,5-a]pyridin-1-ylmethanone
4.2 InChl
InChI=1S/C23H21ClN6O3/c1-32-10-11-33-22-16-13-29(23(31)20-18-4-2-3-8-30(18)14-26-20)9-7-17(16)27-21(28-22)15-5-6-19(24)25-12-15/h2-6,8,12,14H,7,9-11,13H2,1H3
4.3 InChlKey
JBHLOPKIPKTRSU-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC1=NC(=NC2=C1CN(CC2)C(=O)C3=C4C=CC=CN4C=N3)C5=CN=C(C=C5)Cl
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
