3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
3.0578 -2.2833 -2.7760 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 -2.4786 0.7875 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3821 -1.2319 -0.6393 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 0.9525 1.0464 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 2.7945 -0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 2.6936 -1.0657 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 0.7946 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3114 1.5347 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8667 1.4363 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 -0.5204 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 0.2050 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1967 -1.2055 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 0.7272 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2128 -0.5808 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5614 1.3513 2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 -0.5379 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6992 0.2228 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 3.3043 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3166 -1.2724 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7557 -0.5115 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 -1.2589 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 -3.0428 1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4246 -1.0926 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2026 -0.9673 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8486 1.2003 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9037 0.5196 3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6023 1.6695 2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2451 2.2034 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 -0.5577 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9146 0.8023 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4382 4.3169 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7290 -0.4974 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3986 -1.8243 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -3.1338 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5490 -4.0594 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0638 -2.4982 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1046 -1.4780 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2856 -1.6743 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7246 -0.0438 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 8 2 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-bromophenyl)-6,7-dimethoxy-N-methylquinazolin-4-amine
4.2 InChl
InChI=1S/C17H16BrN3O2/c1-21(12-6-4-5-11(18)7-12)17-13-8-15(22-2)16(23-3)9-14(13)19-10-20-17/h4-10H,1-3H3
4.3 InChlKey
IPWGDOZPSOZFOD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C1=CC(=CC=C1)Br)C2=NC=NC3=CC(=C(C=C32)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
