3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-5.3601 2.9929 1.4315 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5881 -1.9048 -1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 -2.8435 -1.4132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0029 0.2343 -0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 2.1213 2.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 0.5204 0.1127 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 -1.8388 0.6834 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4557 -4.0392 0.2081 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 -0.2869 0.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 0.4561 1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 4.1555 -1.4052 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1728 -0.5038 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9649 0.6711 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5775 1.8082 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7083 -2.8934 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8796 -1.9148 -0.3665 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8521 -2.2888 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8215 -3.8097 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4184 -2.7066 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6221 1.7533 2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2664 2.8630 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4270 -2.1125 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9410 -1.2796 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 -0.5574 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4959 -1.0425 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 -2.0580 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5048 -3.7179 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7643 -3.4086 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0624 1.6728 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 0.9633 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1367 2.4977 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 3.3915 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2362 2.3806 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 3.5602 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3037 3.1500 -1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 4.0145 -2.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5680 -0.3502 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2115 -0.4346 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1479 -0.2654 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8894 0.9490 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4429 2.1306 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 1.7193 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5402 -2.1612 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1048 -2.1246 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 -1.7693 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5331 -4.0538 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0543 -4.4086 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7553 1.4731 2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4680 1.9091 2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 3.8360 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 2.6197 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -4.9337 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3093 -3.1450 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 -1.4331 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8520 -4.7387 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4417 -4.1768 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5567 -2.6749 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 1.9820 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 0.5259 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2206 1.0250 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0589 1.7072 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1858 4.1010 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 4.1540 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4667 2.6009 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1521 3.0773 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2588 4.6369 -3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 16 1 0 0 0 0
3 57 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 29 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 24 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 52 1 0 0 0 0
9 23 2 0 0 0 0
9 24 1 0 0 0 0
10 24 2 0 0 0 0
10 29 1 0 0 0 0
11 32 1 0 0 0 0
11 36 2 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 20 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 21 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 2 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 27 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[8-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylpyridine-3-carboxamide
4.2 InChl
InChI=1S/C25H30N6O5/c1-16-18(4-3-7-26-16)24(33)29-25-28-21-19(23-27-8-9-31(23)25)5-6-20(22(21)34-2)36-15-17(32)14-30-10-12-35-13-11-30/h3-7,17,27,32H,8-15H2,1-2H3/t17-/m1/s1
4.3 InChlKey
QJTLLKKDFGPDPF-QGZVFWFLSA-N
4.4 Canonical SMILES
CC1=C(C=CC=N1)C(=O)N=C2N=C3C(=C4N2CCN4)C=CC(=C3OC)OCC(CN5CCOCC5)O
4.5 lsomeric SMILES
CC1=C(C=CC=N1)C(=O)N=C2N=C3C(=C4N2CCN4)C=CC(=C3OC)OC[C@@H](CN5CCOCC5)O
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
