3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
4.1677 3.4382 -1.1569 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.0988 -1.2952 -0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2994 1.6483 0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3839 -1.4892 0.8702 O 0 5 0 0 0 0 0 0 0 0 0 0
6.4767 -2.4456 1.3867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 0.5216 0.4007 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2765 -0.2697 -0.5938 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1303 -1.4802 0.9227 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.3707 -0.0772 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8865 -0.1109 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7383 -1.1899 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 -0.2373 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6380 0.1351 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 -0.5708 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0110 0.2502 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1059 0.2659 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7712 -1.0349 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3859 0.9369 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8507 -2.0263 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1441 -0.9122 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7587 1.0597 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 -1.6857 -1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3627 0.8087 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 0.7932 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7850 1.1228 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 -0.3094 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0539 1.8936 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4296 -0.3424 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4477 1.8604 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1354 0.7424 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 1.1223 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2938 0.7000 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5719 -0.7272 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4264 -1.8644 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7203 1.6700 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1814 -2.8860 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8192 -1.6377 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1311 1.8810 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2364 -2.3109 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8902 -0.9066 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3721 2.1371 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8585 1.1952 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6540 0.6911 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4689 -1.1421 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0149 2.6964 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2212 0.7517 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 24 2 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
7 40 1 0 0 0 0
8 28 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 15 2 0 0 0 0
14 22 1 0 0 0 0
15 31 1 0 0 0 0
16 25 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
2-bromo-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
4.2 InChl
InChI=1S/C22H16BrN3O4/c1-2-13-3-5-14(6-4-13)22-25-19-11-15(7-10-20(19)30-22)24-21(27)17-12-16(26(28)29)8-9-18(17)23/h3-12H,2H2,1H3,(H,24,27)
4.3 InChlKey
BJSIVXYQIGFUCG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])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
