3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
-3.1654 -0.8581 -1.7340 S 0 0 0 0 0 0 0 0 0 0 0 0
6.6889 -1.4706 0.6802 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3818 -1.2106 2.3986 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9234 1.9997 -0.7755 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 -3.2898 -0.8945 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5247 0.2298 -2.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8875 -2.1148 -1.7805 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5002 0.4260 0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5289 -2.3191 -1.6592 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4889 -1.1662 -1.8648 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9886 -2.4297 4.1942 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4170 -3.4108 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9497 -4.6926 -2.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8427 -3.0711 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3851 -3.6078 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8274 -2.3551 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2725 -0.2683 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 1.0903 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4925 -1.1811 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2275 1.5359 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7637 2.7528 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6210 2.8966 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5801 -0.7355 2.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 2.1375 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8821 2.2582 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 0.6230 2.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5734 4.2708 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8113 4.1269 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6427 4.8859 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0706 2.7768 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9096 1.1240 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 2.1610 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1254 0.5081 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3139 1.0266 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 -1.6705 3.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4838 -0.9782 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 -5.5001 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8442 -4.5371 -3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 -5.0661 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -3.8630 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1881 -2.1376 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 -2.9344 -2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6340 -2.6766 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 -4.3655 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 -3.9380 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9201 -1.4876 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9208 -0.4524 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 -2.2430 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1373 2.5917 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5206 1.0605 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5158 0.9859 3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4514 4.9072 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 4.6113 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6815 5.9571 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 3.6390 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0143 0.7057 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2087 2.5650 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1076 -0.3537 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7083 -1.5222 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 36 1 0 0 0 0
3 36 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 16 2 0 0 0 0
8 34 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 46 1 0 0 0 0
10 16 1 0 0 0 0
10 47 1 0 0 0 0
11 35 3 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 23 2 0 0 0 0
19 48 1 0 0 0 0
20 26 2 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 28 2 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 35 1 0 0 0 0
24 50 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 32 1 0 0 0 0
30 55 1 0 0 0 0
31 33 2 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
36 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfonylurea
4.2 InChl
InChI=1S/C25H23F2N3O5S/c1-25(2,3)29-24(31)30-36(32,33)22-13-16(15-28)7-12-21(22)34-20-6-4-5-18(14-20)17-8-10-19(11-9-17)35-23(26)27/h4-14,23H,1-3H3,(H2,29,30,31)
4.3 InChlKey
RIIKDGPBTPECSW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NC(=O)NS(=O)(=O)C1=C(C=CC(=C1)C#N)OC2=CC=CC(=C2)C3=CC=C(C=C3)OC(F)F
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
