3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-6.5244 -3.5524 -0.9006 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.3672 0.5333 -0.0805 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0689 2.8347 -0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1047 0.9154 -1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9167 0.8581 1.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 2.7586 -1.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0587 -1.1464 -0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3065 2.1533 1.1154 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8436 -1.8972 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 -3.1188 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7616 1.2137 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 -2.7628 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1987 1.5141 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 1.4566 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5461 -2.5409 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 -2.6556 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1960 2.3002 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9159 2.0574 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7590 1.9997 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 2.0872 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2795 -2.2120 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 -2.3266 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1666 0.7173 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9750 2.4800 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0632 -2.1048 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 2.4864 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1954 0.3912 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5426 -0.2292 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6004 -0.8812 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9476 -1.5016 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9766 -1.8278 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3705 -1.2598 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 -2.2209 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 -3.6978 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4611 -3.7891 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4247 -1.6807 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7387 1.3260 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 1.2302 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 -2.6183 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 -2.8284 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4811 2.2871 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 2.1963 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0133 2.8331 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2300 2.3724 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5379 -2.0368 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 -2.2423 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 3.2024 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7927 1.4643 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9226 -1.8466 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9668 1.9273 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9082 1.1192 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5225 0.0123 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6177 -1.1192 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2369 -2.2277 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
6 26 2 0 0 0 0
7 9 1 0 0 0 0
7 36 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
8 50 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
16 22 2 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-bromophenyl)methyl]-2-[4-(2-phenylethylsulfamoyl)phenoxy]acetamide
4.2 InChl
InChI=1S/C23H23BrN2O4S/c24-20-8-6-19(7-9-20)16-25-23(27)17-30-21-10-12-22(13-11-21)31(28,29)26-15-14-18-4-2-1-3-5-18/h1-13,26H,14-17H2,(H,25,27)
4.3 InChlKey
CZAFIFBJBFDMTP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCNS(=O)(=O)C2=CC=C(C=C2)OCC(=O)NCC3=CC=C(C=C3)Br
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
