3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
6.0112 0.7728 -1.0866 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 -3.0670 -0.9473 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.7365 0.0045 0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6357 0.1700 1.4133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0297 -1.2531 1.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 0.8129 0.6955 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9952 2.1537 -0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7484 -0.8908 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0886 -2.2610 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2342 -1.0999 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5897 -0.0470 -2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0652 -0.1798 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9886 0.6593 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6755 -0.0050 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2964 -0.2200 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 1.9499 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9661 1.1739 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 -0.9646 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9631 -0.7437 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 1.3821 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2645 0.4284 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 3.0170 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 -1.7925 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 -2.8179 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 -2.1632 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1276 -2.8682 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7413 -0.1426 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7503 -1.6114 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3651 -1.7027 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1138 -0.5043 -2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9988 0.9594 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5378 0.0692 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4383 1.6265 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 0.0349 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4360 -1.8809 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5017 2.2990 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 3.5145 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 2.5851 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8366 3.7700 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7567 -2.3707 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0092 -1.4099 0.6550 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 12 1 0 0 0 0
3 13 1 0 0 0 0
4 12 2 0 0 0 0
5 15 2 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 16 2 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[7-bromo-6-(bromomethyl)-2-methyl-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate
4.2 InChl
InChI=1S/C16H18Br2N2O3/c1-9-19-13-6-12(18)10(7-17)5-11(13)14(21)20(9)8-23-15(22)16(2,3)4/h5-6H,7-8H2,1-4H3
4.3 InChlKey
LFEFHZGDNXLLQK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(C=C(C(=C2)Br)CBr)C(=O)N1COC(=O)C(C)(C)C
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
