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
1.0354 2.1007 -1.7066 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9793 -0.7649 1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 -2.1147 -1.8640 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.0276 -1.6281 -1.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 0.8973 -0.3234 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 0.2620 0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2695 -1.4699 -1.1380 N 0 3 0 0 0 0 0 0 0 0 0 0
5.0347 0.5099 -0.5563 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9585 0.2176 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7979 -0.5252 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 0.6441 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5096 0.0598 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5422 0.9649 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5012 1.1377 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9019 0.0467 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1799 -0.3480 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8832 1.3149 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6568 1.6276 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7225 0.5722 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 -0.9400 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 -1.4857 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2714 -1.0347 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1930 -0.0442 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 1.7228 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 1.5380 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8679 -0.9068 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3058 2.0312 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 2.0909 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7985 0.7107 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9513 -1.2969 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1049 -2.2610 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2273 -1.4457 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0894 0.3420 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 13 2 0 0 0 0
7 10 1 0 0 0 0
8 15 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
11 18 2 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 22 2 0 0 0 0
21 31 1 0 0 0 0
22 23 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
2-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
4.2 InChl
InChI=1S/C15H10N4O3S/c20-14(10-5-1-2-7-13(10)19(21)22)18-15-17-12(9-23-15)11-6-3-4-8-16-11/h1-9H,(H,17,18,20)
4.3 InChlKey
CENQWLUZEXKRGF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)NC2=NC(=CS2)C3=CC=CC=N3)[N+](=O)[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
