3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-2.1353 1.2818 0.0780 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7068 -1.2991 -0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 0.1431 -0.5995 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0252 -1.1464 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6987 2.0746 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6205 1.8256 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 0.9740 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4480 0.9793 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4704 2.4970 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2175 -0.2066 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 -0.6737 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 -0.9538 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4932 -0.1481 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9274 -0.4222 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -1.9821 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3701 -2.2736 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9259 -2.7877 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1263 -0.3069 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8238 1.0504 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4861 -0.6609 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4320 0.3608 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9894 1.6743 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2644 2.6045 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5004 1.6029 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9028 0.5614 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8368 0.2458 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9231 1.6200 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2426 0.4441 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8270 3.0605 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8525 1.7769 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8662 3.2054 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6239 1.0929 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3796 0.8764 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9763 -2.4518 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 -2.9201 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -3.8152 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7941 -1.7009 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4916 0.1327 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7107 2.4872 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 10 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 14 2 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-N-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]butanamide
4.2 InChl
InChI=1S/C17H17N3OS/c1-11(2)9-15(21)19-13-6-3-5-12(10-13)16-20-14-7-4-8-18-17(14)22-16/h3-8,10-11H,9H2,1-2H3,(H,19,21)
4.3 InChlKey
WGZWTKJBNBTJCZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(=O)NC1=CC=CC(=C1)C2=NC3=C(S2)N=CC=C3
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
