3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-4.8252 1.4294 0.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2744 1.9997 0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7538 -0.3491 0.8347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5964 0.7086 -0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 -1.5905 -0.9728 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9109 -2.7185 -0.6794 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 -0.3740 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 0.9031 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4023 -0.4559 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4533 1.9753 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4794 -1.5680 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3485 0.8232 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4551 0.0080 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 0.8369 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 2.1525 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8252 -1.5254 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4340 -0.3388 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 1.2575 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 0.1853 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 2.9491 -1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6032 -2.6673 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6418 0.3134 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5066 -0.5815 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5994 0.0842 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8607 2.8205 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4383 -1.5964 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3291 -1.7059 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4217 -1.0402 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2864 -1.9353 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 1.5218 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 1.7538 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9456 -0.8239 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 2.9847 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 -2.4685 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3158 -0.5121 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 3.6792 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2666 2.4324 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 3.5093 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1511 -3.5975 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7844 -0.4158 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7087 0.7780 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2862 3.7047 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1015 3.1446 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6624 2.2830 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4747 -1.4194 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4716 -1.9578 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0271 -2.3399 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2274 -2.4003 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1673 -1.2187 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9274 -2.8101 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 9 2 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 21 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 19 2 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
18 19 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 27 1 0 0 0 0
23 40 1 0 0 0 0
24 28 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 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 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-N-(2-methyl-4-phenoxyphenyl)quinazolin-4-amine
4.2 InChl
InChI=1S/C23H21N3O3/c1-15-11-17(29-16-7-5-4-6-8-16)9-10-19(15)26-23-18-12-21(27-2)22(28-3)13-20(18)24-14-25-23/h4-14H,1-3H3,(H,24,25,26)
4.3 InChlKey
PEKZLFZZBGBOPJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)OC2=CC=CC=C2)NC3=NC=NC4=CC(=C(C=C43)OC)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
