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
4.1872 -3.2612 -1.1646 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1079 1.3106 -0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3243 -1.6490 0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4138 1.4141 0.8882 O 0 5 0 0 0 0 0 0 0 0 0 0
6.5239 2.3910 1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 -0.5228 0.3925 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2711 0.3010 -0.5909 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1603 1.4247 0.9443 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.3752 0.0879 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8910 0.1044 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 1.2105 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4773 0.2391 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6419 -0.1567 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 0.5984 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 -0.2361 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1094 -0.2960 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7791 1.0345 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3873 -0.9574 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8627 2.0601 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1517 0.9042 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7599 -1.0876 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 1.7229 -1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 -0.8004 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8826 -0.7679 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7863 -1.1381 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0457 0.2969 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0248 -1.8849 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4397 0.3085 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4187 -1.8738 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1261 -0.7769 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2327 -1.1158 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5786 0.6952 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2952 -0.7461 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4372 1.8747 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 -1.6956 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 2.9274 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8291 1.6347 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1296 -1.9196 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2232 2.3583 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8844 0.9456 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6574 -0.6905 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8594 -1.2172 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3703 -2.1508 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4907 1.1282 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9685 -2.7117 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2114 -0.8029 -0.1584 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-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
4.2 InChl
InChI=1S/C22H16ClN3O4/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
WFEBALYYDASKIV-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-])Cl
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
