3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 0 0 0 0 0 0999 V2000
5.8145 2.2749 0.1391 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2294 4.5239 -0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8394 0.4419 0.1790 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6077 0.4906 -0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5334 -1.5712 0.4704 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4607 -0.5570 0.2198 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3080 1.8256 -0.1065 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4755 0.2829 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7611 1.6357 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 -0.6699 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5198 -0.8593 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5875 1.3936 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3170 1.4745 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 -0.8230 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9314 -0.7178 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0014 1.6088 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7535 0.2890 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 -2.8862 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2125 0.5890 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 -3.3771 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 -3.7907 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2264 -4.8753 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 -4.4896 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4828 -5.6864 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 -5.8123 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 -0.4193 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 0.7992 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 1.9276 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8599 0.9179 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2735 3.1650 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4588 2.1667 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6644 3.2913 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5308 2.1589 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4284 5.2780 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -0.1431 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7692 2.1195 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2274 2.3227 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 -1.6835 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6978 -0.3022 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 -1.5555 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5657 -1.3299 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6362 1.0551 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1392 2.3904 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2945 1.1485 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8539 2.4671 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7259 -1.4413 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2104 -1.3551 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8745 -0.3947 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4343 -1.6916 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5539 2.2851 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9494 2.0952 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9573 -0.1141 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7217 0.4527 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0377 -2.8006 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5790 -2.8529 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 -3.0884 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 -3.1947 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3068 -4.5467 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5234 -5.0339 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 -5.2478 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8034 -4.7212 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 -3.8302 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9891 -5.2590 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1759 -6.6986 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0433 -6.4345 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3525 -6.3627 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4761 -1.5824 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 0.0646 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 4.0565 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5971 2.2729 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2274 2.9450 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 1.1737 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8914 6.2311 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0963 4.7462 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4706 5.4802 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 33 1 0 0 0 0
2 32 1 0 0 0 0
2 34 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
5 67 1 0 0 0 0
6 19 1 0 0 0 0
6 26 2 0 0 0 0
7 19 2 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 16 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 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 23 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 59 1 0 0 0 0
22 60 1 0 0 0 0
23 25 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
30 32 1 0 0 0 0
30 69 1 0 0 0 0
31 32 2 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cycloheptyl-6,7-dimethoxy-2-(4-piperidin-1-ylpiperidin-1-yl)quinazolin-4-amine
4.2 InChl
InChI=1S/C27H41N5O2/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-3-4-7-11-20)32-16-12-21(13-17-32)31-14-8-5-9-15-31/h18-21H,3-17H2,1-2H3,(H,28,29,30)
4.3 InChlKey
WYVBISCFCHREDA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCCC4)NC5CCCCCC5)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
