3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
2.4508 -1.5941 -0.1920 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 1.4535 2.1394 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8105 -0.5775 1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 1.4028 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6395 -0.8560 -0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 -2.8625 0.5046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0551 2.9127 0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9041 1.2808 -1.4941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 -1.7652 -1.5469 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0846 -2.3640 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 -1.3386 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 -0.5661 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 -1.5344 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8395 -0.5588 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8966 0.5721 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 -0.1832 -1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0027 0.7896 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4563 0.7656 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1621 -1.0629 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4849 0.6685 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5812 -0.0579 2.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 1.6156 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4200 3.8601 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 -3.1081 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1818 -2.9151 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 -1.0890 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8550 -2.4194 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3325 -0.0331 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0539 1.6797 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2088 -2.0865 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4404 1.2929 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5354 0.4564 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -0.1393 3.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 3.5528 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 4.8286 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6142 3.9569 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 22 2 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)thiophene-2-carboxylate
4.2 InChl
InChI=1S/C14H13NO6S2/c1-19-14(16)13-12(4-5-22-13)23(17,18)15-7-9-2-3-10-11(6-9)21-8-20-10/h2-6,15H,7-8H2,1H3
4.3 InChlKey
KPCLPBLTPXDOIR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=C(C=CS1)S(=O)(=O)NCC2=CC3=C(C=C2)OCO3
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
