3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-4.6583 1.7005 0.1965 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 0.7606 -1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 -2.9672 0.6103 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0043 1.2563 -0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4309 2.4663 1.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 -0.7487 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9100 -1.9367 -0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0214 2.5733 -1.1271 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0614 -0.6409 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 0.7641 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6013 1.4217 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5040 0.4740 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 2.8110 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 -1.9694 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7510 1.2679 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -3.0748 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0294 -3.1111 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9372 -1.9059 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9017 3.7781 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 -0.7849 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1017 -1.9417 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6066 0.3070 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4315 0.3287 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 -0.8282 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7708 -1.3745 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8893 -0.8322 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6259 3.1526 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1119 2.8484 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9331 2.3175 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5968 0.6825 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7277 1.1848 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6231 -3.9935 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4435 -3.0137 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 -4.0226 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 -3.1876 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6423 -1.0809 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 4.7914 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3976 3.8027 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8548 3.4964 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6794 -0.7569 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 -2.8200 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1478 1.2043 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8479 -0.8647 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5838 2.6149 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 3.4396 -0.9243 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 22 1 0 0 0 0
2 12 2 0 0 0 0
3 14 2 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 14 1 0 0 0 0
7 16 1 0 0 0 0
7 36 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-ethyl-3-methyl-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-2H-pyrrole-1-carboxamide
4.2 InChl
InChI=1S/C16H21N3O4S/c1-3-14-11(2)10-19(15(14)20)16(21)18-9-8-12-4-6-13(7-5-12)24(17,22)23/h4-7H,3,8-10H2,1-2H3,(H,18,21)(H2,17,22,23)
4.3 InChlKey
AJEMFZRCUKJSES-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N)C
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
