3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
4.8645 -2.2258 0.1188 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5946 1.2608 -0.4382 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2299 2.1527 0.9924 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8575 2.3651 -1.1395 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2721 -2.7786 1.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 -3.2678 -0.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7573 3.3222 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 3.1367 1.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 -0.8016 0.3008 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 -1.8646 0.7490 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8069 0.4723 0.0232 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2218 0.2283 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8378 1.3626 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 -0.9179 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 -0.8832 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7978 -1.8670 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 1.1642 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2283 -1.1276 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9306 -2.1141 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0803 0.2860 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 2.6942 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2547 0.9495 -1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9117 -0.1924 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4532 0.2235 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3035 -2.1766 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 -1.0077 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2678 1.4728 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 -4.4787 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2389 4.6127 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2928 0.9630 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4190 0.8824 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 1.5464 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 -2.6477 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 2.0563 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6528 1.2663 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7876 1.6749 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9561 -0.3544 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 -3.0949 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1329 -1.0755 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -4.4908 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6538 -4.6830 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1834 -5.2929 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6073 4.9795 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2698 4.5444 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 5.3088 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 27 1 0 0 0 0
5 16 2 0 0 0 0
6 19 1 0 0 0 0
6 28 1 0 0 0 0
7 21 1 0 0 0 0
7 29 1 0 0 0 0
8 21 2 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 21 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
17 22 2 0 0 0 0
17 34 1 0 0 0 0
18 23 2 0 0 0 0
19 25 1 0 0 0 0
20 24 2 0 0 0 0
20 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
4.2 InChl
InChI=1S/C19H16F4N2O4/c1-28-15-7-6-10(19(21,22)23)8-14(15)25-13(9-16(26)29-2)11-4-3-5-12(20)17(11)24-18(25)27/h3-8,13H,9H2,1-2H3,(H,24,27)
4.3 InChlKey
ZOBYBACEALCILX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(F)(F)F)N2C(C3=C(C(=CC=C3)F)NC2=O)CC(=O)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
