3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-4.8563 2.5874 -2.0079 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2676 -0.1000 -0.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6719 2.1619 -0.5766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4279 -0.9343 2.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1609 0.0567 0.7392 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6123 -2.8466 -1.1058 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1016 0.4408 -0.7516 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 -1.8817 -0.9994 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2378 -0.0240 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9984 -0.6851 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1478 0.0772 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3297 0.0206 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4745 0.7572 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 -0.7915 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4500 0.6877 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8987 -0.2057 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1121 0.9278 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 -1.4657 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0635 -1.6258 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 -0.4743 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2732 0.7969 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2356 -0.6745 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 -2.9083 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9421 2.6165 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3897 0.5860 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7809 -0.2441 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2891 1.5385 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0542 -0.1236 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5624 1.6591 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9450 0.8280 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7442 -0.7571 2.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 0.9982 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3882 -0.6624 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1864 -1.7421 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3470 -0.9244 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6546 0.6475 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1402 1.0350 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8533 -0.5271 2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1043 0.7497 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2926 1.8082 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1932 -1.8053 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 -0.8694 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9851 0.1366 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3394 1.7283 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0899 0.6705 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -2.3442 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 1.6966 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8269 1.2219 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 -3.8944 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4576 3.5784 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 2.7574 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 1.9099 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0985 -0.9826 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2678 2.3959 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9482 0.9751 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5083 -0.9799 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8716 -1.4832 3.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8722 0.2378 3.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 19 1 0 0 0 0
6 23 2 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
7 48 1 0 0 0 0
8 22 2 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 47 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
4.2 InChl
InChI=1S/C23H27ClN4O3/c1-28-8-6-15(7-9-28)13-31-22-12-19-17(11-21(22)30-3)23(26-14-25-19)27-20-10-16(29-2)4-5-18(20)24/h4-5,10-12,14-15H,6-9,13H2,1-3H3,(H,25,26,27)
4.3 InChlKey
WPOXAFXHRJYEIC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)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
