3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-6.9467 1.4638 -0.1672 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3719 -2.0418 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6530 0.8537 -0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1260 1.0343 -0.6867 O 0 5 0 0 0 0 0 0 0 0 0 0
5.5769 0.0743 -1.9107 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3376 -0.8534 -0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4056 1.5305 -0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9083 0.7563 -0.8961 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.5044 0.2775 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 0.4131 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 -0.9888 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8031 1.4832 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5691 -2.0608 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9045 0.2662 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7314 0.5083 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 2.6850 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 -3.0909 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 -2.2003 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6074 1.4702 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9163 2.6794 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 1.1978 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0612 -4.2603 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 -3.3696 1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 1.3749 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9184 -4.3997 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 2.0531 1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9289 1.2028 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9586 1.9413 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4633 -0.6655 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2074 -0.0042 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9945 3.6366 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3374 -2.9942 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 -1.4195 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4631 3.6177 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8632 1.6724 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0252 -5.0614 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 -3.4803 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -5.3105 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 2.5664 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8354 2.3509 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 11 2 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 29 1 0 0 0 0
15 21 2 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 22 1 0 0 0 0
17 32 1 0 0 0 0
18 23 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
21 35 1 0 0 0 0
22 25 2 0 0 0 0
22 36 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
24 26 2 0 0 0 0
25 38 1 0 0 0 0
26 28 1 0 0 0 0
26 39 1 0 0 0 0
27 28 2 0 0 0 0
28 40 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-phenylquinazolin-4-one
4.2 InChl
InChI=1S/C20H12FN3O4/c21-13-6-9-17-16(12-13)20(25)23(14-4-2-1-3-5-14)18(22-17)10-7-15-8-11-19(28-15)24(26)27/h1-12H/b10-7+
4.3 InChlKey
HBQOIUMWWOMCBS-JXMROGBWSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)F)C=CC4=CC=C(O4)[N+](=O)[O-]
4.5 lsomeric SMILES
C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)F)/C=C/C4=CC=C(O4)[N+](=O)[O-]
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
