3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 0 0 0 0 0 0999 V2000
1.4542 -5.0509 2.1517 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0867 -0.9099 -1.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0169 0.8086 -2.6022 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9287 1.9923 0.4930 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 -1.0664 -0.2531 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7939 1.1103 0.6677 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2488 -2.9344 0.8628 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 -3.5288 0.6975 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1889 -0.8504 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3965 -0.3494 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 0.1552 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2243 1.0978 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6993 1.5845 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8221 3.3769 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5986 2.5494 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7127 0.9855 1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4554 3.0492 1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1845 2.0196 2.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0931 3.7888 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 4.2896 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3038 0.4696 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 -1.8860 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1688 0.2189 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7353 -1.5954 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1092 -0.7026 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 -2.4722 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4928 -0.4938 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 -1.1207 -1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5744 -2.2140 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 -0.2595 -1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 -3.7025 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 1.6407 -2.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4790 -1.7995 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2903 -0.4105 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5801 -0.9968 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8772 -0.1276 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5922 0.1345 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1748 1.3507 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4426 1.1568 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8265 1.6657 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5031 2.2036 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9820 3.4912 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1297 -0.7184 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4671 3.0282 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 2.7851 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7043 -0.0206 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7424 1.2361 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8810 4.0507 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4000 3.0950 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4821 1.5619 3.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9947 2.4742 3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1114 4.8746 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1599 3.3490 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9960 3.5289 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7020 5.3393 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5325 4.2195 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2495 4.0872 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0999 1.0569 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7453 -0.5032 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7074 1.1582 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5750 -0.2386 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6799 -0.2634 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5500 -1.6731 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3190 0.1637 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3896 -2.8874 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8698 1.0957 -3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2628 2.4371 -3.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 2.1283 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 25 1 0 0 0 0
2 28 1 0 0 0 0
3 30 1 0 0 0 0
3 32 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
5 43 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
7 22 2 0 0 0 0
7 31 1 0 0 0 0
8 26 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
4.2 InChl
InChI=1S/C24H36ClN5O2/c1-17(2)30-12-7-18(8-13-30)26-23-19-15-21(31-3)22(16-20(19)27-24(25)28-23)32-14-6-11-29-9-4-5-10-29/h15-18H,4-14H2,1-3H3,(H,26,27,28)
4.3 InChlKey
GHTIAKXLWWMKSI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)Cl
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
