3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-5.9350 -0.1606 -1.5820 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9709 -1.0484 0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0667 1.4828 0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4416 -3.4316 0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 -0.2758 0.9831 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 3.4358 0.4694 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 2.0623 0.8043 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 1.0561 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 2.3413 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1766 0.0571 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8019 -0.0810 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7233 1.3242 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 0.9876 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 2.4503 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2949 -0.7642 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 -2.2641 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 3.2370 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5044 2.0931 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4880 -3.1326 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9698 -0.2579 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 -1.7605 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2333 -0.7435 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 1.6116 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1593 -2.2461 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8282 -1.7377 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5045 -4.2276 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9188 -0.2228 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4958 0.2155 -2.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 -1.0631 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 3.4391 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5372 -0.8610 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6518 -2.0862 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9292 -2.7801 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 4.1224 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 3.1803 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 1.8556 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 -2.6000 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0567 -4.0628 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5088 0.5078 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3870 -2.1659 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2591 2.0590 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6019 1.8553 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6224 -3.0200 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8127 -2.1265 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0396 -3.6957 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2025 -4.4284 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1239 -5.1820 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0067 0.6036 -3.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 17 2 0 0 0 0
7 13 2 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
14 30 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 28 3 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(2-chloroethoxy)-N-(3-ethynylphenyl)-6-(2-methoxyethoxy)quinazolin-4-amine
4.2 InChl
InChI=1S/C21H20ClN3O3/c1-3-15-5-4-6-16(11-15)25-21-17-12-19(28-10-9-26-2)20(27-8-7-22)13-18(17)23-14-24-21/h1,4-6,11-14H,7-10H2,2H3,(H,23,24,25)
4.3 InChlKey
BIHHIONDWPZXJC-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCCl
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
