3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
4.3149 -0.7979 1.9643 S 0 0 0 0 0 0 0 0 0 0 0 0
6.1501 3.8076 -1.2329 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 -1.2316 2.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 -0.4190 2.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9778 -1.7508 -1.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6072 -1.1449 1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0078 -1.9756 0.7462 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 -0.8135 -0.9149 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 -1.6285 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 -1.0521 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 0.5840 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 -1.3923 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 -1.5246 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2495 0.0794 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 -0.5432 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 -0.9482 -2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8110 -1.1844 -2.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 0.4019 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 -0.8675 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6050 -0.4419 -0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5354 0.2893 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2466 -0.7532 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1771 -0.0219 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9431 1.5195 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2218 0.7374 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 2.6084 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6558 1.8263 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2316 0.8004 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4440 0.3143 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7334 2.7618 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5901 1.1114 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8025 0.6253 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3756 1.0239 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 -2.5607 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4552 -1.5130 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 -0.6840 -3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9326 -0.5281 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1920 -1.0994 -3.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 -0.6588 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 0.7225 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8006 -1.1996 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 0.1606 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 1.4223 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9564 0.0169 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 3.3370 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7114 1.9452 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6539 0.9126 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0489 -0.0207 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0355 1.4282 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4162 0.5508 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1435 -1.6275 -2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4334 1.2660 -0.0958 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 7 1 0 0 0 0
1 11 1 0 0 0 0
2 30 1 0 0 0 0
5 13 1 0 0 0 0
5 51 1 0 0 0 0
6 19 2 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 24 2 0 0 0 0
11 25 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 38 1 0 0 0 0
18 28 2 0 0 0 0
18 29 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 30 2 0 0 0 0
26 45 1 0 0 0 0
27 30 1 0 0 0 0
27 46 1 0 0 0 0
28 31 1 0 0 0 0
28 47 1 0 0 0 0
29 32 2 0 0 0 0
29 48 1 0 0 0 0
31 33 2 0 0 0 0
31 49 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylbenzamide
4.2 InChl
InChI=1S/C25H19FN2O4S/c26-20-10-13-22(14-11-20)33(31,32)28-23-16-21(12-15-24(23)29)27-25(30)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-16,28-29H,(H,27,30)
4.3 InChlKey
GPXQUPCJIJBXHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)O)NS(=O)(=O)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
