3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
4.4599 -0.3736 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 0.5324 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7881 -0.3305 -0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5223 1.6899 -0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 -0.5041 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9006 1.0472 -0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6883 1.8032 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 1.1819 0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8401 1.1024 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0873 0.2954 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0293 0.2391 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4561 -0.3800 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3974 -0.4378 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6433 -1.2385 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4933 3.1497 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 0.8596 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 1.5237 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9930 -1.0757 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9520 0.0254 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5357 -1.2763 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5536 0.8427 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3327 1.3899 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5932 -0.3173 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5785 -0.1594 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6165 0.6774 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3375 2.3744 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9877 2.0201 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2085 0.3134 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1765 -1.1473 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -1.8146 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3487 -1.8285 1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 -3.1630 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 -3.1769 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 -3.8442 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5834 1.9110 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3365 -0.4842 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0231 0.9579 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9256 0.8619 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2724 -0.5456 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2408 0.3858 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5746 -0.9997 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1794 0.3240 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4744 -1.0980 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6577 -1.6525 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9510 -2.0887 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0550 3.5422 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4809 3.5522 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9650 3.4758 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 2.1372 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9419 2.1412 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8553 -1.6930 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8666 -1.7041 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6406 -1.8865 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6296 -1.8750 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3452 -1.3746 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3476 1.9566 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6098 3.4272 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 2.8136 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2302 -1.2925 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2080 -1.3174 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 -3.6824 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 -3.7073 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1684 -4.8940 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 24 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
6 56 1 0 0 0 0
7 21 2 0 0 0 0
7 22 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
23 55 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 34 2 0 0 0 0
32 61 1 0 0 0 0
33 34 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclohexyl-N-methyl-2-[(E)-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)-phenylmethylidene]amino]oxyacetamide
4.2 InChl
InChI=1S/C26H29N5O3/c1-30(21-10-6-3-7-11-21)24(33)17-34-29-25(18-8-4-2-5-9-18)19-12-13-22-20(14-19)15-31-16-23(32)28-26(31)27-22/h2,4-5,8-9,12-14,21H,3,6-7,10-11,15-17H2,1H3,(H,27,28,32)/b29-25+
4.3 InChlKey
VHDUUXNHZLBGHQ-XLVZBRSZSA-N
4.4 Canonical SMILES
CN(C1CCCCC1)C(=O)CON=C(C2=CC=CC=C2)C3=CC4=C(C=C3)N=C5NC(=O)CN5C4
4.5 lsomeric SMILES
CN(C1CCCCC1)C(=O)CO/N=C(\C2=CC=CC=C2)/C3=CC4=C(C=C3)N=C5NC(=O)CN5C4
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
