3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
6.0841 -2.0934 0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0778 -0.4750 -0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6134 -2.0723 -0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6817 0.0352 0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0246 3.9471 -0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2997 2.4047 -0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6080 1.7592 -0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3704 -1.1387 -1.2772 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8948 3.0581 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2827 3.4594 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4503 1.7455 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 1.0716 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5726 0.7713 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3302 -1.2799 -0.4120 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8002 0.0921 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 1.4877 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1236 -0.4351 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4337 -0.0551 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6666 2.7681 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8061 -0.8917 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1924 0.5425 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3459 0.2781 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4972 -0.6788 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8942 -3.2708 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3623 -2.8820 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1467 -1.2230 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6379 -1.2873 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1819 -1.4919 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5670 -1.5478 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7132 -1.1986 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3545 -1.3993 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 3.8435 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5778 2.9462 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0446 3.6637 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7250 4.3841 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0633 -1.8745 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5875 -0.9672 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4915 2.2369 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 -1.2087 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6192 0.5887 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6570 0.4900 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0332 -0.3083 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0894 -0.2953 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8301 -1.6395 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6175 -3.8711 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6766 -3.8540 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9941 -3.7727 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6493 -2.3197 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 -2.0539 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 -1.3306 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5581 -1.6060 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0319 -1.7065 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2820 -1.0768 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4360 -1.4392 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 19 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 19 1 0 0 0 0
7 21 2 0 0 0 0
8 27 1 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 22 2 0 0 0 0
16 38 1 0 0 0 0
17 23 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
22 23 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 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
26 27 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,4-dioxan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
4.2 InChl
InChI=1S/C23H23N3O5/c27-23-25-22(31-15-19-14-28-9-10-29-19)12-21-20-5-4-18(11-16(20)6-8-26(21)23)30-13-17-3-1-2-7-24-17/h1-5,7,11-12,19H,6,8-10,13-15H2
4.3 InChlKey
KSGKMLVYIUJQMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2C(=CC(=NC2=O)OCC3COCCO3)C4=C1C=C(C=C4)OCC5=CC=CC=N5
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
