3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-1.0744 5.1154 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8161 4.9283 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7325 -0.6883 0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4189 0.3984 -0.8465 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5810 -2.0321 -0.6588 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 -4.9627 0.5781 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.5868 -0.8283 -0.7536 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6679 0.2569 -0.2078 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1829 -0.7840 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -1.6265 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5015 -0.3827 -1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4833 -0.9794 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 0.2200 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7259 -0.1230 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9806 0.3669 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0262 -2.0905 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8685 -3.2426 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5706 -3.4879 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5482 -4.1090 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1248 -0.2576 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8573 -4.2138 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6457 1.5438 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9115 -0.8104 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0309 1.4351 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 -5.8619 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8803 -1.3924 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6652 0.7519 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 2.7808 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7312 2.5917 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7149 3.9205 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0867 3.8255 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1761 -1.5177 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9611 0.6266 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7164 -0.5083 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 5.4500 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3638 5.6873 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 -1.3796 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 -1.8171 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 -2.6085 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9539 -1.2717 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3184 0.3341 -2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 -1.6828 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0671 -0.0690 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 1.2005 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4155 0.3888 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9270 1.1118 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 -0.6514 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 0.9255 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5435 -1.6863 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2997 -1.4582 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9335 -3.0072 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4504 -3.8050 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6287 -3.3750 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 -4.1083 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 -4.7629 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 -3.4886 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6189 -3.5180 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5836 -4.9316 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3800 -6.4726 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0253 -6.5628 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9286 -5.3131 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4706 -2.1875 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 1.6508 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 2.8945 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8062 2.5359 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7642 -2.4014 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3835 1.4144 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7256 -0.6053 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0916 6.4321 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 4.7176 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3810 5.5014 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 6.5348 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0600 5.0771 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5674 6.0712 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 35 1 0 0 0 0
2 31 1 0 0 0 0
2 36 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 15 2 0 0 0 0
7 23 1 0 0 0 0
8 23 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 20 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 24 1 0 0 0 0
22 28 2 0 0 0 0
24 29 2 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 32 1 0 0 0 0
26 62 1 0 0 0 0
27 33 2 0 0 0 0
27 63 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 31 2 0 0 0 0
32 34 2 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
4.2 InChl
InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)
4.3 InChlKey
OSXFATOLZGZLSK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)CC5=CC=CC=C5)OC)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
