3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
3.8948 1.2376 -1.8535 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9108 0.7349 -0.0762 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9931 -1.7386 0.5418 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 0.1391 0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7509 -0.1264 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1365 4.8146 0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 -2.0657 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 -1.2020 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 -1.4625 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6460 0.6017 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2126 -3.4638 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 -1.1206 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6885 -2.2946 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8126 2.0315 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3147 -4.2713 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 -3.6857 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4550 -0.2294 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2734 -1.3645 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0291 2.5932 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7590 2.8700 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6933 0.3935 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5116 -0.7418 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7216 0.1373 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1384 3.9745 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 4.2389 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 -2.5371 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2575 -3.9527 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6693 -1.8612 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2079 -5.3515 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4194 -4.3089 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6801 -0.0226 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1273 -2.0466 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8811 1.9912 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2074 2.4901 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3126 -0.9408 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0646 4.4572 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 4.9309 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 24 2 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 24 1 0 0 0 0
19 33 1 0 0 0 0
20 25 2 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3,4-difluorophenyl)-2-pyridin-4-ylquinazolin-4-amine
4.2 InChl
InChI=1S/C19H12F2N4/c20-15-6-5-13(11-16(15)21)23-19-14-3-1-2-4-17(14)24-18(25-19)12-7-9-22-10-8-12/h1-11H,(H,23,24,25)
4.3 InChlKey
LBPYNNJXARHGAG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=NC=C3)NC4=CC(=C(C=C4)F)F
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
