3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
7.7211 -1.7198 1.3369 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.8472 -1.0487 0.7324 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4249 -0.3721 -1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 0.9203 -1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2010 0.8280 0.3425 O 0 5 0 0 0 0 0 0 0 0 0 0
-8.6821 -1.0777 1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 -0.7211 -0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2571 -0.0756 -0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3430 -0.0437 0.6591 N 0 3 0 0 0 0 0 0 0 0 0 0
4.3953 0.4441 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6362 0.1517 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 -0.6054 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -1.1815 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 1.7772 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4040 1.2010 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0775 -1.9241 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2978 -2.2117 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7340 2.8073 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9544 2.5198 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 -1.0032 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 -0.1480 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6224 -0.1490 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0275 1.0061 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0012 0.1381 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4306 1.1826 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 -0.6943 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0098 2.0363 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3631 1.0367 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 -2.7378 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6274 -3.2470 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3846 3.8341 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5574 3.3226 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4052 -1.1382 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 -1.9768 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3863 1.7082 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9818 2.0383 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 -1.6087 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1152 -1.6643 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 21 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 37 1 0 0 0 0
8 26 2 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 35 1 0 0 0 0
24 25 2 0 0 0 0
25 36 1 0 0 0 0
26 38 1 0 0 0 0
M CHG 2 5 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
2-(4-bromonaphthalen-1-yl)oxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
4.2 InChl
InChI=1S/C17H12BrN3O4S/c18-14-6-7-15(13-4-2-1-3-12(13)14)25-10-16(22)20-19-9-11-5-8-17(26-11)21(23)24/h1-9H,10H2,(H,20,22)/b19-9+
4.3 InChlKey
WINFLSGAKLBJTB-DJKKODMXSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC=C2Br)OCC(=O)NN=CC3=CC=C(S3)[N+](=O)[O-]
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(=CC=C2Br)OCC(=O)N/N=C/C3=CC=C(S3)[N+](=O)[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
