3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 0 0 0 0 0 0999 V2000
4.2921 -0.4146 0.8076 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6942 0.7552 -1.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8012 -2.8587 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1943 0.0600 2.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4895 -1.1229 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 2.8700 -1.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5643 2.1652 1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4289 -0.5630 -0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 -2.0735 -1.0796 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0213 0.9035 -0.2525 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6372 -0.2491 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6083 1.2392 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5348 1.7610 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 0.6235 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0965 3.1648 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 -1.9140 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7152 1.9571 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -3.3676 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 -3.9529 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7259 -3.0698 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 3.6491 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -2.0999 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9086 -3.2227 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 -1.4359 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 -1.2829 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0051 -2.4058 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1639 2.0136 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 4.0165 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 4.8548 -2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5035 -0.6326 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5939 -0.7129 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9696 3.8233 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5615 3.2717 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6699 1.7467 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5690 3.0411 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7841 1.6323 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 -4.0543 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 -3.2326 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0207 -4.1270 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1090 -4.9401 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3761 -1.2532 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7353 3.6029 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9097 4.6878 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 3.0438 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2753 -1.9703 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9862 -3.9724 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6453 -0.5316 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9131 -2.5379 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5229 0.8952 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6209 4.6069 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2324 3.6900 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 5.1739 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9613 4.2719 -2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6695 5.7413 -2.0310 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 10 1 0 0 0 0
1 24 1 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 27 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 41 1 0 0 0 0
10 27 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl N-[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate
4.2 InChl
InChI=1S/C19H25N3O6S/c1-4-16-13(3)12-22(17(16)23)18(24)20-11-10-14-6-8-15(9-7-14)29(26,27)21-19(25)28-5-2/h6-9H,4-5,10-12H2,1-3H3,(H,20,24)(H,21,25)
4.3 InChlKey
QPESVQUXCCFSRB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)OCC)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
