3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-4.8633 0.1753 -1.7192 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.9712 4.6036 1.6473 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5232 -2.0493 -1.7238 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 -0.7829 -1.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 -1.6742 -2.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7679 -3.2698 -1.9093 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1399 -1.5786 0.8474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3651 5.3226 -0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 -0.2655 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3306 -0.9980 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 -1.9886 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1809 -0.6141 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5704 1.2452 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6416 -0.7715 1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0340 -2.7622 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 -0.1511 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 2.1018 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 -1.3958 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5847 1.7628 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6394 -1.5406 2.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 -2.5290 1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 -0.4692 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 3.4724 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8408 -1.7139 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8432 3.1333 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 -1.2506 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0877 3.9882 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 -0.0104 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 -3.5160 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9362 0.4559 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9614 1.7156 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7704 -1.7929 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 1.1182 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8841 -1.3687 3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 -3.1118 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0795 -2.3255 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 3.5201 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1622 -2.1233 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0983 5.4840 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
7 26 1 0 0 0 0
7 38 1 0 0 0 0
8 27 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 28 1 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
16 30 1 0 0 0 0
17 23 1 0 0 0 0
17 31 1 0 0 0 0
18 24 2 0 0 0 0
18 32 1 0 0 0 0
19 25 2 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 26 2 0 0 0 0
23 27 2 0 0 0 0
24 26 1 0 0 0 0
24 36 1 0 0 0 0
25 27 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
4.2 InChl
InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H
4.3 InChlKey
OYCLSQDXZMROJK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Br)C4=CC(=C(C=C4)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
