3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
2.6138 -1.6841 0.3889 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0076 -0.1947 1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5054 -2.0039 1.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 -2.4223 -0.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 -0.4790 -0.2931 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1959 -1.1364 -0.6150 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0558 -1.6866 -0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 0.6520 -1.0532 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7167 -0.5415 -0.1738 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5064 1.9027 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1671 0.0654 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8188 0.3772 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4646 -1.4160 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4748 1.4150 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0679 -0.9333 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 0.0233 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2181 0.6220 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2170 0.7743 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 1.9718 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 -0.1532 -2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5579 2.1243 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 2.7231 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8760 0.7188 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5358 -1.1126 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4986 2.3179 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 2.6920 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9450 -0.5699 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2533 0.2194 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 -0.1482 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2243 1.2933 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 -1.9214 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 -2.1856 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9885 2.1008 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 1.3020 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1856 -1.7592 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 -2.2205 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 0.3376 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 2.4556 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1595 0.4991 -3.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0414 -0.5802 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8049 -0.9287 -2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6900 2.7095 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9943 3.7742 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-methylphenyl)sulfonylurea
4.2 InChl
InChI=1S/C15H21N3O3S/c1-11-5-2-3-8-14(11)22(20,21)17-15(19)16-18-9-12-6-4-7-13(12)10-18/h2-3,5,8,12-13H,4,6-7,9-10H2,1H3,(H2,16,17,19)
4.3 InChlKey
XLSAYFQNZDWDHT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1S(=O)(=O)NC(=O)NN2CC3CCCC3C2
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
