3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
2.7044 -3.3026 2.4790 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.7099 -3.8835 -1.8762 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.0846 -0.3288 -1.7955 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.8755 -0.0818 1.8166 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.2143 2.6334 -1.8156 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0101 1.0157 -1.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5719 2.8879 -2.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9447 3.2144 -2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8521 -2.3929 0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 -2.6010 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0188 0.5227 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 1.7889 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 -0.2763 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2537 -0.3358 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 2.9791 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3973 -1.2556 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3742 -1.5145 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 1.8695 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1336 4.2348 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4207 -0.0122 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3067 0.0775 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 3.1260 2.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 4.2997 1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5834 -1.9664 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5407 -2.2755 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 -1.5205 1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2318 -1.9365 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6068 -0.7228 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 -0.6833 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 -1.6999 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5903 -1.8598 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3110 1.0113 2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 5.1348 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3823 0.7540 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 0.9957 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 3.1951 3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0086 5.2643 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 -2.3878 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5114 -1.7746 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 -0.6989 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 -1.1330 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4285 -2.6323 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5903 -2.4581 -2.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7269 -3.0261 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 -3.3784 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
3 28 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 2 0 0 0 0
5 15 1 0 0 0 0
6 11 1 0 0 0 0
9 30 1 0 0 0 0
9 44 1 0 0 0 0
10 31 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 17 1 0 0 0 0
14 21 2 0 0 0 0
15 19 2 0 0 0 0
16 24 2 0 0 0 0
16 26 1 0 0 0 0
17 25 2 0 0 0 0
17 27 1 0 0 0 0
18 22 1 0 0 0 0
18 32 1 0 0 0 0
19 23 1 0 0 0 0
19 33 1 0 0 0 0
20 28 1 0 0 0 0
20 34 1 0 0 0 0
21 29 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methylphenol
4.2 InChl
InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
4.3 InChlKey
FRPHFZCDPYBUAU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)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
