3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-3.8827 -1.9423 0.2740 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5928 2.0816 1.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7285 3.5238 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9192 -2.7528 1.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2562 -1.8481 0.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4162 -0.3451 -0.1776 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8799 0.7182 -0.8461 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8993 -2.4446 -1.3589 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -0.3106 -0.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5455 -1.6999 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 -2.5884 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7991 -1.6725 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 0.7954 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 0.7125 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5833 0.6104 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1231 1.3777 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3471 1.1751 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8610 -0.1156 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2108 2.2549 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 -0.3267 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5883 2.0439 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 0.7531 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6445 -0.2174 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3112 -1.7077 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6647 -2.0714 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 -3.4273 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1202 -3.0013 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 -1.7384 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8034 -1.9694 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5990 0.7179 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6208 1.7830 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7825 1.6887 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7809 0.6988 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4065 0.1523 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0458 1.4979 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9123 0.5576 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9792 -0.2586 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1816 -0.9526 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2664 2.8806 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1778 0.6114 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 3.5237 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 -3.1555 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8125 -2.5360 -1.8205 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 41 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 34 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 23 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 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 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 38 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 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5-sulfamoylbenzamide
4.2 InChl
InChI=1S/C14H21N3O4S/c1-2-17-7-3-4-10(17)9-16-14(19)12-8-11(22(15,20)21)5-6-13(12)18/h5-6,8,10,18H,2-4,7,9H2,1H3,(H,16,19)(H2,15,20,21)
4.3 InChlKey
NFLGNXQFVLJJEM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)O
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
