3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
5.1301 -1.8213 -0.2887 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 -3.4893 0.6870 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 -0.4483 0.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0368 -0.5891 -1.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 1.5988 0.2095 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5130 0.3316 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 0.0309 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6329 -0.7274 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 1.0964 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3151 -1.3035 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 2.5985 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 -2.0541 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 2.4031 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 -2.3430 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4010 3.9873 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8725 -0.0938 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4516 -0.4003 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8554 -0.5984 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1646 0.6853 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1898 -0.3108 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4991 0.9728 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 0.4747 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8232 0.9502 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9754 3.2326 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 -3.3764 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3207 3.9836 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 4.5723 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5815 4.4791 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6174 -1.2141 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3940 1.0959 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9784 -0.6992 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 1.5870 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5507 0.6991 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 11 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 22 2 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5,7-dibromo-2-methylquinolin-8-yl) benzoate
4.2 InChl
InChI=1S/C17H11Br2NO2/c1-10-7-8-12-13(18)9-14(19)16(15(12)20-10)22-17(21)11-5-3-2-4-6-11/h2-9H,1H3
4.3 InChlKey
IJTPLVAAROHGGB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(C=C1)C(=CC(=C2OC(=O)C3=CC=CC=C3)Br)Br
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
