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
-6.2178 4.3325 -0.7327 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5258 4.9201 1.3390 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 1.7685 -0.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2644 -0.9372 -1.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 -4.9881 0.3459 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7358 -1.7339 -0.8893 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3759 0.7005 0.9964 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4622 2.4690 0.1228 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6112 0.3573 -0.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1460 2.2474 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0523 -2.3416 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0124 -3.6424 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5452 -2.6117 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 -4.7666 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 -3.7715 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1990 -6.1000 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8477 -0.6827 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0914 1.2996 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2565 -7.3557 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8537 -6.3389 2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 -0.3952 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3439 -0.5432 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5044 0.7614 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9310 0.7891 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3550 3.8861 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8098 1.8866 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3097 4.7370 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7742 2.7315 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7248 4.1925 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2189 0.0983 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 1.6503 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4891 2.2489 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0781 1.4673 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 2.3734 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9048 -0.7079 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2096 1.9975 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 1.2025 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 -0.1518 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6911 -1.0489 -2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7532 -1.6667 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0416 -3.9635 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 -3.4760 -2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 -1.7195 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6144 -2.8602 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 -4.5490 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 -5.6452 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7566 -3.4854 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 -3.9052 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 -5.8673 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9839 -2.3684 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4022 -1.2977 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6361 -1.1520 2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6837 0.9738 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1014 2.3934 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2688 -7.5489 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 -7.3135 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 -8.2349 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9466 -6.3816 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5772 -5.5820 3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 -7.2968 2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8863 -0.4791 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7424 -1.3971 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1221 1.4603 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9918 0.6012 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4469 0.2840 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6046 0.2767 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3474 4.2875 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5843 3.9937 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1605 1.8160 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8188 0.8752 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2956 5.7694 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9714 4.7663 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5261 2.6425 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7934 2.3472 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9346 2.7740 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8147 2.7588 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 1.8954 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6939 3.4316 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 -1.7661 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 3.0589 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9023 -1.4939 -3.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9704 -0.0681 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5686 -1.7006 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 29 1 0 0 0 0
3 34 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 0 0 0 0
4 39 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
6 50 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 31 1 0 0 0 0
9 21 2 0 0 0 0
9 31 1 0 0 0 0
10 31 2 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
17 22 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 23 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
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 32 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 27 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 28 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 29 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 29 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
30 33 1 0 0 0 0
30 35 2 0 0 0 0
32 34 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 36 2 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 38 1 0 0 0 0
35 79 1 0 0 0 0
36 37 1 0 0 0 0
36 80 1 0 0 0 0
37 38 2 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
4.2 InChl
InChI=1S/C29H44F2N6O2/c1-21(2)36-14-7-22(8-15-36)32-27-23-19-25(38-3)26(39-18-6-13-35-11-4-5-12-35)20-24(23)33-28(34-27)37-16-9-29(30,31)10-17-37/h19-22H,4-18H2,1-3H3,(H,32,33,34)
4.3 InChlKey
RNAMYOYQYRYFQY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)N5CCC(CC5)(F)F
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
