3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-2.4907 2.5139 -0.3563 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 0.8764 -1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6168 2.4170 -1.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 3.6634 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3314 1.4236 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8556 2.2818 0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9686 -0.8765 0.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 -0.0598 -0.3224 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 0.6558 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 -0.9347 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5858 -0.3806 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8544 -1.9713 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 1.9912 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5171 -1.4871 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9732 0.1781 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 -3.3003 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2730 0.3970 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7008 1.5924 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 -2.9633 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2140 -1.7107 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0877 1.4598 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2728 -2.2355 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2414 1.0828 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 0.9962 1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 -0.2921 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2513 -2.2867 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0029 -3.0307 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 2.4509 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8189 2.6709 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -1.0391 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1865 -1.4252 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6194 -0.3859 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4151 0.2104 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 -3.6190 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 -4.0692 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4715 2.3080 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6974 1.5674 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 -3.0905 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0174 -3.6279 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 -2.5058 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 2.2660 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5483 2.7030 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7603 -2.7052 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8109 1.7565 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 -0.8242 2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8138 -1.8602 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1630 -1.7228 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5394 -3.3204 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4746 -2.6256 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2437 -4.0782 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3140 -3.0075 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 23 1 0 0 0 0
2 21 2 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
5 41 1 0 0 0 0
6 21 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 23 2 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
12 20 2 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
25 45 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
4. 国际命名与标识
4.1 IUPAC Name
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
4.2 InChl
InChI=1S/C19H24N4O3S/c1-12(2)23-10-9-17(21-23)27(25,26)22-19(24)20-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18/h9-12H,3-8H2,1-2H3,(H2,20,22,24)
4.3 InChlKey
MTOUOUSKXWSTAX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=CC(=N1)S(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4
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
