3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
5.3612 1.3135 0.7226 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.9327 -0.8644 0.0444 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 -1.1151 -0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 3.5384 0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8277 1.9485 -1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4342 -0.5152 -1.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1510 -2.2051 0.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 2.5045 0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 0.3029 0.2103 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5246 0.2706 1.1762 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 -0.8719 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 -2.3130 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 -3.1535 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6099 -2.4358 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7226 -1.1117 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 -0.3442 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1989 0.1415 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 1.3369 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8031 0.1127 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0371 1.2241 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6665 2.5217 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 1.2079 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 0.0245 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3077 0.6987 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0335 -0.9233 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2214 -0.5222 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6749 0.4255 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4008 -1.1966 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1781 -2.7534 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9493 -2.3611 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2453 -3.3650 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2586 -4.1195 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4581 -3.0804 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6678 -2.2435 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5593 -0.5292 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9401 -1.3203 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 3.3367 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4158 -1.0479 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5791 -0.2278 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9570 1.4454 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 -1.4547 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2975 0.9667 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 -1.9338 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0618 1.0683 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8667 -0.0875 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 10 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 38 1 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 37 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 39 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 40 1 0 0 0 0
25 28 2 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-2-oxo-N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C18H17N3O5S2/c19-28(25,26)10-7-5-9(6-8-10)20-16(23)14-15(22)13-11-3-1-2-4-12(11)27-18(13)21-17(14)24/h5-8H,1-4H2,(H,20,23)(H2,19,25,26)(H2,21,22,24)
4.3 InChlKey
MVQJFYRZMPKNIV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC2=C(C1)C3=C(S2)NC(=O)C(=C3O)C(=O)NC4=CC=C(C=C4)S(=O)(=O)N
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
