3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
3.5199 -3.2980 2.4167 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 2.7822 0.9445 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4319 0.5579 -0.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 2.8202 0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9530 4.0225 1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9343 -0.3536 -1.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0664 1.2925 -0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8165 1.8842 2.3882 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5823 1.7465 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6678 1.1104 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0892 0.7518 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 1.9257 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 0.1158 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2178 -0.0636 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 1.0902 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0724 0.5746 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3164 0.0633 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9379 -0.6815 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1547 -0.7363 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2863 -0.0973 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9632 -1.6965 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0947 -1.0574 1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 -1.2941 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 -1.3171 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9331 -1.8571 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0324 -2.5422 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3757 -2.5652 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9594 -3.1778 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2025 2.6929 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7705 -0.5521 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5965 -0.8361 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9311 1.4620 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 1.9691 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 2.0386 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1863 -0.6225 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6357 0.5182 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7195 1.4285 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 2.2511 3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6157 -2.3195 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0709 -1.1829 3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 -0.8068 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -0.8444 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5623 -2.6049 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0975 -3.0601 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3661 -4.1505 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
6 16 2 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 25 2 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide
4.2 InChl
InChI=1S/C20H17ClN2O4S/c21-15-7-4-8-17(12-15)27-18-10-9-16(13-19(18)28(22,25)26)23-20(24)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,24)(H2,22,25,26)
4.3 InChlKey
CSJYMAFXYMYNCK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(=O)NC2=CC(=C(C=C2)OC3=CC(=CC=C3)Cl)S(=O)(=O)N
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
