3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 0 0 0 0 0 0999 V2000
-7.2944 1.8326 -0.0076 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5528 -1.8184 2.1347 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4478 2.0578 -2.2774 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9219 5.7921 0.2254 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3634 -0.5059 1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5506 2.3536 -1.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4104 1.4434 0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 -2.3615 1.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3931 0.3009 -0.3314 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1513 -2.7576 -0.7371 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 -2.1208 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9665 -2.2912 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9329 -3.1560 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3373 -2.3657 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8015 -0.6880 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -2.1274 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -2.6111 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2216 -2.6030 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7154 -2.2832 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1002 -2.7671 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5411 -2.8835 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2114 0.4687 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4774 -1.7082 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5274 1.7029 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1828 -2.6328 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3527 3.0684 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3634 0.3479 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1924 -0.4990 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4964 -0.7405 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3253 -1.5874 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0427 2.5552 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1453 2.2320 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1513 4.3377 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1755 3.9365 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2783 3.6132 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7933 4.4655 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 -2.9795 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6618 -4.1751 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0220 -3.1300 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0825 -1.6920 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2398 -3.3963 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3997 -2.1974 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1126 -2.7502 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1001 -2.1396 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7287 -3.0163 -2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9297 0.0061 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4210 -2.9872 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9781 -3.7557 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4476 -3.1785 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0623 2.6483 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4520 3.2729 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3567 1.0937 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8380 -0.4211 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 -0.8224 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3173 -2.3330 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5484 1.6415 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4519 4.7697 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0604 4.1479 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5556 5.0827 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 4.6001 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7598 4.0269 1.9642 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 22 1 0 0 0 0
1 26 1 0 0 0 0
2 16 1 0 0 0 0
3 31 1 0 0 0 0
4 36 1 0 0 0 0
5 15 2 0 0 0 0
8 25 2 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
9 46 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 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
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 31 2 0 0 0 0
24 32 1 0 0 0 0
26 33 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 34 1 0 0 0 0
32 35 2 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 36 2 0 0 0 0
34 60 1 0 0 0 0
35 36 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,4-difluorophenyl)-2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-2-fluorophenyl]-2-methylpropanamide
4.2 InChl
InChI=1S/C26H25F3N2O4S/c1-4-36(34,35)19-9-5-16(6-10-19)13-24(32)30-18-8-11-20(21(28)15-18)26(2,3)25(33)31-23-12-7-17(27)14-22(23)29/h5-12,14-15H,4,13H2,1-3H3,(H,30,32)(H,31,33)
4.3 InChlKey
DZUAIKQCQQBQJM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)C1=CC=C(C=C1)CC(=O)NC2=CC(=C(C=C2)C(C)(C)C(=O)NC3=C(C=C(C=C3)F)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
