3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 0 0 0 0 0 0999 V2000
-6.0676 1.6601 0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3571 1.3796 2.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0974 1.0459 2.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8344 -1.1541 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3925 -1.5281 0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2269 0.9729 -0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 0.3767 1.3658 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 1.4757 -2.4505 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5067 -0.7558 1.2801 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 1.8759 -2.9330 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5380 -2.4621 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4822 -2.2370 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9268 -3.5127 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9344 -3.2803 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0043 -4.2620 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9313 -0.5026 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2752 0.7576 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 -0.2424 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 2.0609 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6848 -0.7209 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6083 1.5323 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0532 1.3228 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8091 1.2788 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1150 1.3628 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8197 0.3980 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1007 1.6733 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7628 1.5585 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4518 1.1528 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4198 1.7660 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7780 1.2517 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 1.7666 -3.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8632 -0.8577 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6821 0.2714 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3792 -2.0865 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 0.7359 3.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0168 0.1716 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7138 -2.1863 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5326 -1.0572 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2457 -0.3528 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3318 0.6098 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7260 -1.2591 -2.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1063 -2.9584 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7146 -1.9155 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0969 -1.5388 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1448 -2.7300 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3314 -4.2225 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2412 -3.0251 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3903 -2.7766 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7641 -3.8257 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5428 -4.9338 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5849 -4.8862 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8125 -0.8621 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1945 -0.2319 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0770 0.5763 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6517 1.5045 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 -0.0231 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 -1.0434 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 2.8492 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6584 2.5091 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9284 -1.0388 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 -1.5912 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1962 2.3306 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8647 1.2023 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3412 2.2365 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6940 0.5900 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6546 0.9088 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1700 2.0416 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9958 -1.6302 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 1.9309 -4.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3425 1.2576 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7518 -2.9739 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 -0.2140 3.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3082 1.5606 3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4613 0.6074 4.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6416 1.0598 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1101 -3.1458 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4082 0.2380 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9678 1.2580 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6756 1.2406 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1916 0.0638 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0520 -0.6795 -3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9249 -1.9372 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5580 -1.8885 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 27 1 0 0 0 0
2 25 2 0 0 0 0
3 30 1 0 0 0 0
3 35 1 0 0 0 0
4 38 1 0 0 0 0
4 39 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 23 2 0 0 0 0
8 31 1 0 0 0 0
9 25 1 0 0 0 0
9 32 1 0 0 0 0
9 68 1 0 0 0 0
10 26 1 0 0 0 0
10 31 2 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 22 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 20 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 21 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 24 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
26 29 2 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
31 69 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 36 1 0 0 0 0
33 70 1 0 0 0 0
34 37 2 0 0 0 0
34 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 38 2 0 0 0 0
36 75 1 0 0 0 0
37 38 1 0 0 0 0
37 76 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
4.2 InChl
InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
4.3 InChlKey
UXXQOJXBIDBUAC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCCC5
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
