3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-6.7194 0.8767 1.1923 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.0307 2.9787 -0.7920 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.0670 -0.8955 -0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 -1.4487 1.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4782 0.4528 -1.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 1.1328 0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -1.5803 -0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 -2.1652 0.7419 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8511 -0.0640 0.2559 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2310 0.2545 -0.3447 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8993 1.4144 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9662 2.6153 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6088 2.2188 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1395 -1.1588 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7830 -1.5027 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7564 -1.9877 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0707 -0.3401 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4275 -0.0196 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3026 -2.4117 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 -0.9454 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 1.1865 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3594 -0.6428 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3213 1.4722 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9783 0.5597 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 -0.4315 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 0.5045 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 1.6903 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1837 1.0956 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4182 3.3970 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 3.0399 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 1.9256 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 3.0872 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0938 0.9106 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0137 -0.8282 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 -2.0829 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9271 -0.6664 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 -1.5639 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8258 -3.0788 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7962 -3.3539 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 1.8995 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8684 -1.3587 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
3 10 1 0 0 0 0
3 36 1 0 0 0 0
4 15 2 0 0 0 0
5 17 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 19 2 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
4.2 InChl
InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1
4.3 InChlKey
LVASCWIMLIKXLA-LSDHHAIUSA-N
4.4 Canonical SMILES
C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O
4.5 lsomeric SMILES
C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)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
