3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-0.4027 2.4576 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8636 -0.2623 1.1218 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4770 -0.5255 -1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1399 -0.5207 0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4310 -2.5434 -0.8970 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7285 -2.0223 -0.3386 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 0.0647 0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2646 -0.9634 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4398 -1.7728 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2919 0.0304 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9113 -2.1841 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1906 1.2557 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 -0.9211 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 -0.5624 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 1.2354 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 -3.2410 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 1.4164 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6049 -0.6677 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9078 1.4691 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 0.5363 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0924 2.8061 -2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1926 0.1482 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 3.3958 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5036 -0.2836 2.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3109 1.6547 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3931 0.3658 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6214 -3.4692 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 1.9642 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 -3.3856 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9181 -3.0041 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6604 -4.1949 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 0.6326 -2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3877 -1.3901 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1681 2.3955 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9332 0.7450 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 3.3143 -3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9239 -0.3473 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 4.4165 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7931 0.1599 3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5173 0.0056 3.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4069 -1.3703 2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5768 2.1778 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3115 2.0084 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1058 1.9450 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
4.2 InChl
InChI=1S/C19H19N3O3/c1-11(2)25-18(23)16-12(3)20-19-21-13-7-4-5-8-14(13)22(19)17(16)15-9-6-10-24-15/h4-11,17H,1-3H3,(H,20,21)
4.3 InChlKey
NYHLRBMDXQBOIB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(N2C3=CC=CC=C3N=C2N1)C4=CC=CO4)C(=O)OC(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
