3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
1.4119 2.6209 -0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1215 2.7242 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8981 0.8640 -2.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3124 -2.2831 -0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1099 -3.4908 0.3895 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1853 0.0974 -0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6617 -1.1557 -0.9017 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1897 1.9359 0.2614 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1577 -3.6722 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6440 -2.2265 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 -4.4995 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 -1.0512 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 0.1492 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4148 -1.1487 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6646 -0.8654 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1285 1.4822 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 1.5417 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1958 0.3618 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2494 0.0567 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 3.1386 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4275 0.3851 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7462 3.0550 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 -0.4936 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1164 1.5764 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9682 -0.1588 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5886 1.0565 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4849 -3.9573 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9853 -3.8203 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 -5.0596 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 -5.1973 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0570 -3.6873 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2733 -1.7279 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2325 0.4888 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 4.0238 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0826 2.4152 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 3.4475 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 3.1944 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4811 2.2972 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2776 4.0020 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 -1.4458 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8283 2.3094 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3292 -0.8279 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4511 1.3643 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 19 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 13 2 0 0 0 0
6 14 1 0 0 0 0
7 14 2 0 0 0 0
7 19 1 0 0 0 0
8 24 1 0 0 0 0
8 26 2 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(7,8-dimethoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene)pyridine-3-carboxamide
4.2 InChl
InChI=1S/C18H17N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-7,10,20H,8-9H2,1-2H3
4.3 InChlKey
FCKJZIRDZMVDEM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=NC(=NC(=O)C3=CN=CC=C3)N4CCNC4=C2C=C1)OC
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
