3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
4.2545 1.3812 1.5494 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 1.1910 -1.4830 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.4753 2.4857 -0.2045 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 1.3822 -0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6983 1.4272 1.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6415 0.6204 2.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6742 0.3106 -2.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7385 1.2325 -1.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7196 -3.1471 0.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -2.1075 0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5495 0.9793 0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 -1.8832 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 -3.3029 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8825 -2.3310 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0394 -0.9609 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2242 0.4215 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7536 -1.5185 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 -0.6580 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1355 1.2957 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1299 0.7120 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 -0.8178 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 0.4474 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 3.0633 1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 2.8392 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5242 -2.0345 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6363 0.9727 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4928 0.6000 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0769 1.8563 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7897 1.1109 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3737 2.3672 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3602 -4.4254 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2301 1.9946 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3010 -5.5038 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 -1.7556 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 -4.0673 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 -3.6752 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4696 -2.0814 -2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9598 -2.4426 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6073 -2.5863 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2498 2.3705 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 3.1038 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1453 3.6781 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 3.4274 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1932 3.5486 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 2.8882 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1017 3.0712 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1655 -0.0811 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4234 2.1560 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4563 0.8224 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7172 3.0549 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9745 -4.5745 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9984 -4.4608 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6428 -5.4650 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6673 -5.3541 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7563 -6.4964 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 32 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
9 25 1 0 0 0 0
9 31 1 0 0 0 0
10 25 2 0 0 0 0
11 16 1 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
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 32 2 0 0 0 0
29 49 1 0 0 0 0
30 32 1 0 0 0 0
30 50 1 0 0 0 0
31 33 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-[bis(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate
4.2 InChl
InChI=1S/C22H22FNO7S2/c1-4-30-22(25)20-17-11-16(13-5-6-13)18(24(32(2,26)27)33(3,28)29)12-19(17)31-21(20)14-7-9-15(23)10-8-14/h7-13H,4-6H2,1-3H3
4.3 InChlKey
KFEQGOYOANATEY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)C3CC3)N(S(=O)(=O)C)S(=O)(=O)C)C4=CC=C(C=C4)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
