3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 0 0 0 0 0 0999 V2000
-4.2379 0.3054 1.2158 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4291 -0.4226 1.6125 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 1.0240 2.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 0.7408 1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 -3.5966 -1.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1243 2.1392 -0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6226 1.3701 -0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3569 -1.3794 0.1965 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4704 -1.2812 -0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 0.8365 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6261 -0.2223 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8069 0.2970 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6869 -1.0752 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1409 -0.8570 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 2.2713 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6393 0.9212 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5063 2.1037 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 -1.5339 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 -0.1968 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7667 -0.6181 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6520 -2.0119 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0493 1.0070 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7031 -2.1417 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5681 2.7745 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 -2.6888 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0201 1.3381 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0124 3.4208 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7886 -2.9277 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3550 0.4034 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 2.4647 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0198 2.8849 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4529 1.3113 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 -0.1672 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 2.3230 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0599 1.4986 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9751 -2.3145 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 0.2970 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 -1.9840 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7181 -2.2194 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3657 -1.9760 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2358 -3.1220 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3009 -2.2053 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6480 2.2418 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3336 3.8411 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 2.6366 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7760 1.0161 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0857 2.4270 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2776 0.9034 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 4.0202 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 3.9993 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7019 3.2967 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2005 -3.8231 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7865 -0.2741 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1807 -0.1049 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0669 1.2139 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 -4.3286 -1.6965 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 7 1 0 0 0 0
1 14 1 0 0 0 0
4 19 2 0 0 0 0
5 25 1 0 0 0 0
5 56 1 0 0 0 0
6 22 2 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 38 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 24 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 26 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 27 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 25 2 0 0 0 0
20 37 1 0 0 0 0
21 28 2 0 0 0 0
21 39 1 0 0 0 0
22 29 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 28 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
4.2 InChl
InChI=1S/C20H27N3O5S/c1-6-15-18(13(5)24)12(4)21-19(15)20(26)22-16-11-14(9-10-17(16)25)29(27,28)23(7-2)8-3/h9-11,21,25H,6-8H2,1-5H3,(H,22,26)
4.3 InChlKey
DPBKLIVPNYGQQG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(NC(=C1C(=O)C)C)C(=O)NC2=C(C=CC(=C2)S(=O)(=O)N(CC)CC)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
