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
5.4001 3.6421 1.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3074 -1.5369 -1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3925 0.2840 -0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8979 1.4056 1.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1699 1.1753 -0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 -2.5474 0.6186 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 -4.7027 0.1099 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 -0.7021 0.4239 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2458 -0.3297 1.2000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4236 2.3802 -1.0719 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 4.1872 -0.2948 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7947 4.5825 -1.7917 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 0.2242 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7116 -3.4450 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9131 -3.2304 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7488 2.4458 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2518 1.4127 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 -4.7189 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 -3.0333 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5834 -1.1952 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 3.4260 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7936 2.4165 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2542 -1.5473 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 -1.2016 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1911 -1.6091 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 -1.0601 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5856 -3.8651 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 -1.9218 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7760 -3.3367 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8318 0.9777 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0750 0.9853 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 1.9395 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6874 1.5379 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3380 3.2893 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0463 3.6717 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9082 0.2633 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5857 0.4694 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7348 -2.8377 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1695 -3.1258 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9030 2.2854 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5729 2.8788 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1404 1.8061 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5384 0.4925 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 -5.3603 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 -5.0722 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9045 -1.8689 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3013 -1.3219 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7389 -5.5163 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4449 3.0682 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 4.3923 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 2.0243 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6175 2.6400 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8465 -0.9725 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2462 -2.6402 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 -4.9291 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 -3.9715 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2647 2.0489 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0180 0.8724 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7077 0.6623 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0095 0.5036 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 3.7161 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5663 4.2431 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5497 5.5629 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
2 28 1 0 0 0 0
3 26 1 0 0 0 0
3 31 1 0 0 0 0
4 30 2 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 24 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 48 1 0 0 0 0
8 23 2 0 0 0 0
8 24 1 0 0 0 0
9 24 2 0 0 0 0
9 30 1 0 0 0 0
10 33 2 0 0 0 0
10 35 1 0 0 0 0
11 34 1 0 0 0 0
11 35 2 0 0 0 0
12 35 1 0 0 0 0
12 62 1 0 0 0 0
12 63 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 27 1 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14,25H,2,5-12H2,1H3,(H2,24,26,27)
4.3 InChlKey
MWYDSXOGIBMAET-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC2=C3NCCN3C(=NC(=O)C4=CN=C(N=C4)N)N=C21)OCCCN5CCOCC5
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
