3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
3.3705 -2.4016 -0.8758 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8145 2.7652 0.8406 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7146 2.1550 0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3293 -2.3289 -0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8939 -3.1667 1.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8365 1.2188 -1.2288 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 0.6690 -0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8017 1.4212 -2.3722 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1365 -1.3557 -0.1062 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2882 0.3013 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2436 0.8631 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7282 0.1694 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5245 0.5529 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6436 0.7379 -1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8121 0.9766 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5385 -0.0086 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 0.1184 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6392 2.0154 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9530 -0.2981 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 1.0966 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3244 -1.0371 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5208 1.2484 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 1.2939 -2.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9097 1.1208 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7134 -1.1646 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6076 1.7795 1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9213 -0.5340 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5059 -0.0855 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5122 3.3914 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7487 0.5048 1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1534 -2.6812 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0386 2.2501 2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5637 -3.2769 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1195 -3.5072 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9783 -4.8035 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 0.9836 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0183 -0.3522 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 -0.1311 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1832 1.7081 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 1.5565 -3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2609 2.5768 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0987 -1.4865 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5886 -0.1843 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 3.7656 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1753 4.1032 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7772 3.3915 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5032 0.3224 2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4647 -1.1262 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5993 3.1755 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6677 1.4058 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 2.2791 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9666 -4.1873 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6369 -3.5284 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2989 -2.8851 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4794 -3.0437 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2221 -5.3945 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5949 -5.3071 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
3 24 1 0 0 0 0
3 32 1 0 0 0 0
4 25 1 0 0 0 0
4 33 1 0 0 0 0
5 31 2 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
7 13 2 0 0 0 0
7 20 1 0 0 0 0
8 20 2 0 0 0 0
8 23 1 0 0 0 0
9 19 1 0 0 0 0
9 31 1 0 0 0 0
9 48 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 23 2 0 0 0 0
12 21 2 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 26 1 0 0 0 0
18 29 1 0 0 0 0
19 27 2 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
23 40 1 0 0 0 0
24 28 1 0 0 0 0
25 28 2 0 0 0 0
26 30 2 0 0 0 0
26 41 1 0 0 0 0
27 30 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
31 34 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 35 2 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide
4.2 InChl
InChI=1S/C26H22Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h5-13H,1H2,2-4H3,(H,30,33)(H,29,31,32)
4.3 InChlKey
TXEBNKKOLVBTFK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)NC(=O)C=C)NC2=NC=C3C=C(C=CC3=N2)C4=C(C(=CC(=C4Cl)OC)OC)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
