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
-5.1618 0.3910 -1.8351 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5273 1.3941 2.1329 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1874 2.7754 -1.6079 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8285 0.5425 -2.7046 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6132 2.0865 2.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 0.6164 2.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7682 2.0281 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5301 -3.3060 0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5459 -4.1935 -0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6862 2.5105 1.1258 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2644 0.3127 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 2.0041 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2726 0.8615 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 1.3570 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 -0.9936 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 0.7491 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 0.1914 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0662 2.1556 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 -1.8632 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9880 1.0131 -1.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8185 1.6600 -2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8724 -0.1205 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3965 -1.4266 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 -0.9595 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7279 0.6961 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 -3.2251 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 -1.6057 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8963 0.0498 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8213 -1.1011 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0766 -4.6003 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2312 3.3276 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 1.2608 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9833 -1.3373 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 1.7776 -3.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8365 -2.1031 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4504 -1.3734 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8094 1.5954 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5197 -2.5027 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8645 0.4433 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7311 -1.6042 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4863 2.1552 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0196 -4.9814 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 -5.2884 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1284 -4.5005 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 18 1 0 0 0 0
4 20 1 0 0 0 0
7 16 1 0 0 0 0
7 41 1 0 0 0 0
8 26 1 0 0 0 0
8 30 1 0 0 0 0
9 26 2 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 22 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
19 26 1 0 0 0 0
20 21 2 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
23 35 1 0 0 0 0
24 27 1 0 0 0 0
24 36 1 0 0 0 0
25 28 2 0 0 0 0
25 37 1 0 0 0 0
27 29 2 0 0 0 0
27 38 1 0 0 0 0
28 29 1 0 0 0 0
28 39 1 0 0 0 0
29 40 1 0 0 0 0
30 42 1 0 0 0 0
30 43 1 0 0 0 0
30 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
4.2 InChl
InChI=1S/C20H14ClF2NO5S/c1-29-20(26)12-7-14(21)19(25)18(8-12)30(27,28)24-17-9-13(15(22)10-16(17)23)11-5-3-2-4-6-11/h2-10,24-25H,1H3
4.3 InChlKey
YSTSHUWHIDBZAK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC(=C(C(=C1)Cl)O)S(=O)(=O)NC2=C(C=C(C(=C2)C3=CC=CC=C3)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
