3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
2.2297 -2.5416 0.4563 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 -3.3458 -0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4814 -2.8089 1.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 -3.2678 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 3.1190 -0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 -2.5270 0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 -1.4735 -0.6970 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 -2.1175 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2946 -2.8417 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 -1.0130 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8066 0.0107 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3687 -2.5751 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 -0.8509 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 1.2598 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 0.0609 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0087 -0.4287 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 1.3356 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0445 2.3387 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 1.3950 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3468 0.9055 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 1.8173 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3034 2.4902 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5003 3.4930 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 3.5687 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6319 3.9972 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -1.0352 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 -2.3608 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1278 -3.9260 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6672 -2.5636 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -1.8741 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9854 -0.5815 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6677 0.2817 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 -0.4374 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 -2.3452 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9321 -0.9529 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 -0.2452 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 -1.1210 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1909 0.5064 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1140 2.2908 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 2.0502 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6183 1.2289 -2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2358 2.5495 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1436 4.3329 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 4.4677 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9228 4.9905 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3629 3.7044 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 4.0885 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
4 12 2 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 23 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
4.2 InChl
InChI=1S/C18H22N2O4S/c1-24-16-7-9-17(10-8-16)25(22,23)20-14-12-18(21)19-13-11-15-5-3-2-4-6-15/h2-10,20H,11-14H2,1H3,(H,19,21)
4.3 InChlKey
HQKBFBIPOZUVCX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)NCCC2=CC=CC=C2
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
