3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
1.0779 2.1150 0.2777 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 2.7600 -1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7013 2.7605 1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3548 1.2564 -1.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7377 0.9669 0.3790 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5174 1.6602 0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 -0.9538 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 0.5573 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0272 -1.7163 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8462 0.5329 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1521 -3.2150 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5396 1.2875 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 -0.0874 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4386 -0.0569 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 -1.9453 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 -1.3362 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0445 -1.3057 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6970 -3.2803 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 -1.2890 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8657 -1.1931 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7807 0.9074 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9233 1.0546 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8807 -1.3706 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1221 -1.5231 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7884 1.0187 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 -3.5985 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1877 -3.7412 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0664 -3.4539 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 1.6973 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 0.3685 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4395 0.4205 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4446 -1.8241 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5102 -1.7703 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 -3.8552 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2053 -3.8746 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7517 -3.1582 -0.5859 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 10 1 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-butyl-3-(4-methylphenyl)sulfonylurea
4.2 InChl
InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
4.3 InChlKey
JLRGJRBPOGGCBT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)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
