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
6.2454 -0.4269 1.1893 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.5101 -0.0121 -0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3693 -0.0661 -1.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 1.6594 -1.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 -0.5695 -0.7722 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 -1.9861 0.1561 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5947 0.5774 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0337 1.9250 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0850 0.7457 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4029 -0.4673 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8431 0.1311 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7005 -0.4250 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8973 0.3435 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 0.5537 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1403 -1.7853 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2542 -0.9188 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8267 1.3893 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1246 1.1715 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5608 -1.1227 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8234 -2.9472 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4919 -0.0832 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0880 2.3136 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 2.6810 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9792 1.8466 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5874 2.2980 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6499 1.0694 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2396 1.4905 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5227 -0.1970 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3510 -0.5653 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7400 -1.4557 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9726 -0.2021 2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 -1.3606 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7422 0.3473 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5411 2.3685 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8437 -2.1043 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0431 -3.2868 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 -2.6614 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 -3.7822 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4397 2.5606 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9433 2.0749 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6279 3.2206 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 11 2 0 0 0 0
4 14 2 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 15 2 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7-bromo-2,6-dimethyl-4-oxoquinazolin-3-yl)methyl 2,2-dimethylpropanoate
4.2 InChl
InChI=1S/C16H19BrN2O3/c1-9-6-11-13(7-12(9)17)18-10(2)19(14(11)20)8-22-15(21)16(3,4)5/h6-7H,8H2,1-5H3
4.3 InChlKey
SYYSGKWVXCOJTE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1Br)N=C(N(C2=O)COC(=O)C(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
