3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
1.0472 3.2795 -0.8908 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 2.0834 -0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7712 0.1667 -0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 -0.8135 1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1185 0.1562 0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 1.4631 0.6528 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 1.1062 -0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 -0.7882 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3148 -2.0008 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 -1.1594 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1656 -2.8924 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9252 -1.5556 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3210 -3.4849 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3503 -2.4763 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 1.5267 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2138 2.2735 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8949 2.4444 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5542 3.5046 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1214 1.7992 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 -0.1309 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0304 -0.6196 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6355 -1.7338 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9256 -1.6611 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9585 -0.4868 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9009 -0.2771 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0378 -2.6181 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 -1.6477 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -0.3037 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0113 -1.9651 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 -2.3524 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 -3.7241 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7794 -2.0305 -2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 -0.6458 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7260 -4.2988 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 -3.9403 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5093 -3.0214 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 -1.8698 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 -0.2059 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0749 1.7504 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 3.2517 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 4.3737 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 1.5581 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 -2.5177 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7310 -2.3753 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7108 0.0008 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 15 2 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 38 1 0 0 0 0
6 17 1 0 0 0 0
6 19 2 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
18 41 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[2-(cycloheptylamino)-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
4.2 InChl
InChI=1S/C17H21N3O3S/c21-15(18-12-6-3-1-2-4-7-12)10-13-11-24-17(19-13)20-16(22)14-8-5-9-23-14/h5,8-9,11-12H,1-4,6-7,10H2,(H,18,21)(H,19,20,22)
4.3 InChlKey
KXTKUOQGRMFVKE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCCC(CC1)NC(=O)CC2=CSC(=N2)NC(=O)C3=CC=CO3
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
