3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 0 0 0 0 0 0999 V2000
6.0434 -2.6923 -0.7040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9094 2.7052 0.0625 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 -1.2772 -2.5293 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 2.8419 -1.3848 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 3.8498 0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 0.8675 -1.1896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 0.8680 0.7363 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4166 2.1130 0.6624 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7621 0.5540 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 -1.3441 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8848 2.0166 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 -1.9399 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6263 0.0161 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8221 -0.2864 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5880 -2.1844 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2648 -1.7856 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0298 2.3132 -1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0425 2.6680 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6205 -2.5951 2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6068 -2.9505 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 -0.6904 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7351 -1.6556 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9909 1.3868 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 0.3626 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 -2.8810 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6637 -2.4515 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 1.2275 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7198 -0.7192 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6573 1.3580 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5219 0.3049 1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9845 2.5519 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 -1.1671 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7211 0.1150 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 -3.2532 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 1.8753 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 3.3938 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9629 1.9136 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0186 2.2840 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0473 3.7524 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9406 2.4842 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1026 -1.8802 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2829 -3.4613 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6968 -2.9388 3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 -2.4918 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 -3.2937 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2246 -3.8338 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 1.2529 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6548 0.3795 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 -3.6660 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2162 -3.3409 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 -2.4655 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8003 -3.1243 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8148 -3.0392 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4583 -1.6991 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3873 -1.5285 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 2.4254 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5126 2.1401 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0364 0.2800 2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8012 -0.5629 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 59 1 0 0 0 0
6 27 2 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
7 47 1 0 0 0 0
8 27 1 0 0 0 0
8 56 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 32 1 0 0 0 0
14 22 2 0 0 0 0
14 33 1 0 0 0 0
15 22 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
21 28 1 0 0 0 0
23 24 1 0 0 0 0
23 29 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea
4.2 InChl
InChI=1S/C22H29ClN2O4S/c1-13(2)18-11-16(23)12-19(14(3)4)20(18)24-21(26)25-30(28,29)17-9-7-8-15(10-17)22(5,6)27/h7-14,27H,1-6H3,(H2,24,25,26)
4.3 InChlKey
YRSBLSHMKVQWHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=CC(=C1NC(=O)NS(=O)(=O)C2=CC=CC(=C2)C(C)(C)O)C(C)C)Cl
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
