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
2.6427 0.5592 0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4541 1.9264 -0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2646 -7.3761 -0.5795 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 2.2645 -0.2993 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2633 -3.9017 -0.7368 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9369 -5.5022 0.6442 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -3.2974 1.3149 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6225 2.8055 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2756 1.4250 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 0.9275 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2326 0.2582 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5882 -0.0068 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4261 -0.6764 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5444 -1.1681 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3897 3.6370 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8446 1.7295 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 2.6478 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0310 -2.5750 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 -1.5448 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8826 -5.1152 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8735 -4.1535 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1732 -1.9382 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 -0.1829 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 -6.1683 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 0.7841 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6457 -0.9527 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 0.4002 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7741 2.1952 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0161 3.0468 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2162 2.4749 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9629 4.4050 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3633 3.2613 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1097 5.1914 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3099 4.6195 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1707 2.0221 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5022 0.3904 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5029 1.7841 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2295 0.6456 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3247 -0.3444 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5174 0.5587 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6064 -0.3948 2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3464 -0.1501 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.5333 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4477 -1.7789 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6904 -1.8151 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0525 4.1003 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4869 4.2426 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8850 3.6128 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7252 3.4722 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6555 3.0287 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 -2.4547 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0437 -2.4188 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 -5.1903 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4085 -5.2271 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 0.1123 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3426 -5.9578 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 -1.2346 2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8846 1.1434 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 1.4241 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0419 4.8713 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2971 2.8171 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0690 6.2486 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2028 5.2319 -0.4384 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-[(Z)-[(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-GNVQSUKOSA-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
