3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-5.6026 0.7423 -0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5986 -1.6991 1.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 2.4656 0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6164 -2.8595 0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1007 -0.6681 -0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2207 1.2290 0.5006 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6514 1.0362 0.1966 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 -0.2548 0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 2.0605 -0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7252 3.0847 -1.0017 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5690 -0.0311 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 2.3522 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 -0.1206 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 2.3053 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 1.4053 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4353 0.2108 0.2295 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0293 0.9470 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8085 -0.5571 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5990 -0.1951 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 -0.3482 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5912 -1.3833 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 0.7515 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 1.9323 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 -1.5476 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6561 0.0833 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1142 0.6420 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6183 -2.3128 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0105 -1.6644 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7544 -0.5686 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6898 -0.8411 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6681 -2.0396 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7311 -3.7771 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9368 -0.3800 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5889 -0.0920 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1305 -0.8820 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1127 2.2965 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8603 3.2990 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 -0.1599 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 -1.0601 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2753 2.4164 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5676 3.1577 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9546 -0.4300 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9210 -0.9147 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3812 0.0618 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 -2.4162 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6764 1.0102 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7189 1.4789 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6141 -3.2447 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5107 -0.6297 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4724 -2.7590 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 3.9050 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6526 3.2518 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2422 -4.6726 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3208 -3.3507 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7422 -4.0684 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7325 -1.0617 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8024 0.6560 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9774 -0.5133 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 28 1 0 0 0 0
4 32 1 0 0 0 0
5 29 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 17 2 0 0 0 0
8 20 1 0 0 0 0
9 17 1 0 0 0 0
9 23 2 0 0 0 0
10 23 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 27 2 0 0 0 0
22 23 1 0 0 0 0
22 26 2 0 0 0 0
24 28 1 0 0 0 0
24 45 1 0 0 0 0
25 30 1 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
30 31 2 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
4.2 InChl
InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)
4.3 InChlKey
RUZYUOTYCVRMRZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)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
