3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
3.4902 -2.7278 0.2783 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6326 1.6569 1.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8401 2.9333 0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5216 2.2647 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8443 -2.7906 0.8102 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 -3.4984 0.9098 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6350 -0.2298 -0.3888 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.9649 0.4283 -0.8146 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5328 -3.1132 -1.3856 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1845 -0.3818 -0.2089 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9209 -1.7833 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2465 -2.5251 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 -1.5244 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3701 0.6781 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2034 0.8582 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6880 0.9495 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1956 0.9458 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2529 0.6162 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5694 0.8113 1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 1.6228 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6445 -0.7218 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9994 -1.0528 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5706 1.2916 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9624 -0.0462 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 3.4984 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 1.8401 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9273 -0.3812 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6208 -1.7655 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -2.2894 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1475 -3.4279 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6014 -2.8282 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2044 -1.6587 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2175 -1.6772 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 1.6775 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 0.6871 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 1.8152 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9464 0.7529 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5171 -0.1439 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0638 1.1488 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6336 0.8925 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2496 0.6148 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8883 -1.5012 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0011 -0.3542 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4535 -3.2549 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8018 -3.7365 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 3.4798 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 2.9629 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 4.5390 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1597 1.3232 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1083 1.2485 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5002 2.7430 -0.0431 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 22 1 0 0 0 0
2 17 2 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 38 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
24 43 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dimethoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-5-sulfamoylbenzamide
4.2 InChl
InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)
4.3 InChlKey
RYJXBGGBZJGVQF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)C(=O)NCC2CCCN2CC=C)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
