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
-1.6135 -2.6533 0.2751 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3946 1.5003 -0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2434 1.0865 0.4044 O 0 5 0 0 0 0 0 0 0 0 0 0
7.1481 -0.9730 -0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 -0.8325 0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0405 -0.1186 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6291 -0.7308 0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5884 0.0888 0.0162 N 0 3 0 0 0 0 0 0 0 0 0 0
2.3854 0.3113 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2698 -0.7431 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9334 0.3880 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1238 -1.0317 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1342 1.4075 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 -0.8588 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4950 -0.0004 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1709 0.1638 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5269 1.3339 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4219 -0.9326 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 -2.1136 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4700 1.3767 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6867 2.0468 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8746 1.3297 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7924 -0.0450 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6529 2.3269 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 -1.7239 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7854 -1.6906 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 2.2070 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8902 -1.8569 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0545 -2.8207 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5470 1.9428 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7094 3.1258 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8345 1.8311 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6897 -0.6502 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 11 2 0 0 0 0
3 8 1 0 0 0 0
4 8 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 15 1 0 0 0 0
7 23 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 19 2 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 20 2 0 0 0 0
16 17 2 0 0 0 0
16 18 1 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 8 1
4. 国际命名与标识
4.1 IUPAC Name
4-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
4.2 InChl
InChI=1S/C15H10N4O3S/c20-14(10-4-6-11(7-5-10)19(21)22)18-15-17-13(9-23-15)12-3-1-2-8-16-12/h1-9H,(H,17,18,20)
4.3 InChlKey
JQVGGGLUCDRLSD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)[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
