3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
3.6619 -0.7464 1.5867 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4891 3.9003 -0.1772 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0725 -0.5171 1.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9822 -1.8658 2.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6912 2.4559 0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7985 0.6875 1.9161 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3995 0.6999 1.5390 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5125 0.3032 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4722 1.5713 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 2.6775 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1560 0.3571 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1852 1.4635 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2216 -0.9563 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 2.7315 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9423 1.6239 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 -0.9121 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2237 3.9164 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5827 -0.9752 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5442 -2.1516 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3537 -0.3303 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3469 -1.6212 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 -2.1894 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2278 -3.3656 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5891 -3.3845 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1762 -0.4575 -2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 -1.7485 -2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0839 -1.1666 -2.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6265 -0.5400 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2343 1.4490 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4051 4.5519 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 4.4791 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1892 3.6900 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2875 1.5904 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1453 -0.0737 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4933 -2.1864 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 0.0454 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2067 0.2326 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6186 -2.0774 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3249 -2.2053 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 -4.2961 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1215 -4.3299 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8870 -0.0027 -3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3172 -2.2984 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 -1.2647 -3.9884 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 16 1 0 0 0 0
2 14 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 33 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
21 26 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(benzenesulfonyl)-2-fluoro-3-methyl-5-phenylbenzohydrazide
4.2 InChl
InChI=1S/C20H17FN2O3S/c1-14-12-16(15-8-4-2-5-9-15)13-18(19(14)21)20(24)22-23-27(25,26)17-10-6-3-7-11-17/h2-13,23H,1H3,(H,22,24)
4.3 InChlKey
PHHZKBMVRPULAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1F)C(=O)NNS(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3
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
