3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
4.9179 1.2515 -0.2893 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4417 0.6935 1.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3585 -2.3795 0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 2.5357 0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1419 0.5466 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6400 0.6756 -0.2668 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.8727 0.6404 -0.4565 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8585 1.4288 -1.9877 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2680 0.1513 -0.2187 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2482 -0.8487 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7017 -1.2645 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4824 -0.4954 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 1.2281 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 1.3635 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4659 1.8742 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1049 0.4250 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2396 -0.1574 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2941 0.7089 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4022 -1.5280 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5643 0.1817 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 -2.0551 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -1.2003 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6452 -3.7758 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 -0.4018 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8697 -0.4049 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6194 -1.7147 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8337 -2.3456 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0315 -0.9868 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6019 -1.1164 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4742 -0.2319 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 1.9373 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3504 1.7954 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3893 2.2310 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9404 0.7175 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5084 0.3881 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6891 2.5141 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1989 1.0615 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6160 2.4739 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1295 1.7826 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8958 -3.1159 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 -1.6315 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5966 0.9760 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5566 2.3366 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2971 -4.3021 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9950 -4.0920 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3337 -4.0676 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 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 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide
4.2 InChl
InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
4.3 InChlKey
BGRJTUBHPOOWDU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
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
