3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
3.1505 -1.0162 -2.3415 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1549 -4.1786 2.0081 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 4.3772 -0.2629 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.8642 -1.6735 0.2311 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7801 -2.9654 -1.1418 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2440 1.3846 -0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8606 -0.9955 -0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2647 -0.3687 1.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7540 4.9106 0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5493 3.1623 -1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 4.2776 0.9895 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3813 -2.2762 -0.2238 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4457 -3.3033 -0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3864 0.1099 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 1.4746 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7589 0.1122 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 2.2107 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 -1.1244 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 2.1659 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5155 -1.0362 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 3.5619 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2588 3.5983 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4455 -2.2965 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 4.2632 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8230 -2.2505 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 -1.2088 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7534 -2.6231 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8172 5.6659 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6235 -2.1203 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -2.0944 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 -3.4856 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9644 -2.4644 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -3.7933 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1458 1.6885 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1934 4.1357 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9745 -3.2765 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 5.3473 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3304 -3.1935 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2139 5.1425 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8808 -2.7698 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8680 5.3211 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6798 6.5577 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5135 5.8824 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2188 -2.6497 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7138 -2.0903 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9669 -4.4629 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 31 1 0 0 0 0
3 9 2 0 0 0 0
3 10 2 0 0 0 0
3 11 1 0 0 0 0
3 28 1 0 0 0 0
4 29 1 0 0 0 0
5 29 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 20 1 0 0 0 0
7 29 1 0 0 0 0
8 26 2 0 0 0 0
11 21 1 0 0 0 0
11 39 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 40 1 0 0 0 0
13 32 2 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 25 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
32 45 1 0 0 0 0
33 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)-8-(methanesulfonamido)dibenzofuran-1-carboxamide
4.2 InChl
InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)
4.3 InChlKey
OKFDRAHPFKMAJH-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)OC3=C(C=CC(=C23)C(=O)NC4=C(C=NC=C4Cl)Cl)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
