3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
3.6483 3.0516 0.0515 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.5459 -2.2813 -0.0081 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.3128 -0.1894 0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7038 -0.1481 -0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8837 1.6598 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0958 -0.5394 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 -0.0700 1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8064 0.0494 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2388 -0.3713 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3019 -0.2509 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9487 0.2163 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 -1.2131 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3145 1.1712 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 -0.6677 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 0.7214 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7849 -1.5564 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2546 1.1918 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0925 -1.0733 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3270 0.2994 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 -1.6335 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6100 1.0075 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2610 -0.5622 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6804 1.1365 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 -0.3601 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 -1.4568 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6900 0.0232 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7959 0.2291 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4687 -1.3282 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9242 1.3111 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 -1.8765 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1388 -1.7950 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1499 1.8872 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7499 0.1961 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 -2.6278 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3487 0.6734 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 13 2 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(6,8-dibromo-4H-quinazolin-3-yl)cyclohexan-1-ol
4.2 InChl
InChI=1S/C14H16Br2N2O/c15-10-5-9-7-18(8-17-14(9)13(16)6-10)11-1-3-12(19)4-2-11/h5-6,8,11-12,19H,1-4,7H2
4.3 InChlKey
ARMLBUAMNBQDHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1N2CC3=C(C(=CC(=C3)Br)Br)N=C2)O
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
