3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 0 0 0 0 0 0999 V2000
-2.6811 -2.7628 -1.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0831 -4.5767 -0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2011 2.0055 1.1167 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0815 0.2479 0.3971 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 1.4326 -1.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1227 0.8571 -0.6730 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 -1.3423 0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2765 1.2701 1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5338 1.6784 1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9548 -0.0835 2.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4378 0.1842 1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9423 3.4377 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 3.7633 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0314 3.3371 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3252 0.0621 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9372 1.5304 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 -0.6530 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6974 1.5531 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8330 3.6275 -2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4017 2.8510 -1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 -0.0919 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8896 0.4851 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -0.7738 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1637 -1.6810 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9457 -1.1389 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 -2.9511 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4302 -2.4149 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6294 -3.3217 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4351 -1.7720 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7744 -4.7595 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2815 1.1621 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 1.7406 2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7541 2.2120 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3198 1.9058 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7750 -0.5125 3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5834 -0.7953 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7834 -0.3913 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0463 -0.1083 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8177 3.9739 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7662 3.8242 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5744 4.8445 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8630 3.2835 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2948 2.2757 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8972 3.8927 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8559 -0.1921 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9660 -0.2021 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6766 1.8568 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7337 2.1791 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 -1.6388 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6324 -0.7731 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 2.3824 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9777 1.6560 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6110 4.7011 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 3.3576 -3.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2270 3.0830 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7328 3.1657 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4065 1.1036 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 -0.4031 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2668 -3.6748 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4020 -2.2211 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9604 -1.4944 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6443 -0.9035 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0860 -5.8054 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6656 -4.1251 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1153 -4.5357 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 29 1 0 0 0 0
2 28 1 0 0 0 0
2 30 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
5 57 1 0 0 0 0
6 21 1 0 0 0 0
6 22 2 0 0 0 0
7 21 2 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 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
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 28 2 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-2-pyrrolidin-1-yl-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine
4.2 InChl
InChI=1S/C23H35N5O2/c1-29-20-16-18-19(17-21(20)30-2)25-23(28-14-8-9-15-28)26-22(18)24-10-4-3-5-11-27-12-6-7-13-27/h16-17H,3-15H2,1-2H3,(H,24,25,26)
4.3 InChlKey
WEXCGGWTIDNVNT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCC3)NCCCCCN4CCCC4)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
