3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-3.9650 0.3054 -2.4674 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7463 3.0784 -0.0247 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2210 -0.4835 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 1.7582 0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 0.5030 0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8563 -2.1996 -0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8621 1.2782 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9228 0.2255 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 0.7227 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 0.8135 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4769 -0.2715 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 -0.2605 1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 1.6163 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8931 -0.2081 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1922 2.1570 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4651 -1.2546 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3454 -1.2435 1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8993 -1.7405 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1510 0.0429 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 -1.4551 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0886 -0.9765 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6233 -2.4076 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9423 1.8869 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0060 1.9872 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9334 0.1142 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 2.7191 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 2.6505 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9069 -1.6526 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6830 -1.6226 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6686 -2.5060 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4208 0.9886 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 -1.6957 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0826 -0.8325 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4586 -3.3948 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 2 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 26 1 0 0 0 0
5 10 1 0 0 0 0
5 13 2 0 0 0 0
6 21 2 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-chlorophenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C16H12ClN3OS/c17-13-4-2-1-3-12(13)9-15(21)20-16-19-14(10-22-16)11-5-7-18-8-6-11/h1-8,10H,9H2,(H,19,20,21)
4.3 InChlKey
MFGRJJFHPIQYGH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CC(=O)NC2=NC(=CS2)C3=CC=NC=C3)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
