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
-2.5856 -3.9671 -1.9602 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 -0.4752 -1.7634 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.8932 -0.2795 1.7911 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 -3.4083 2.4867 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 2.5420 -1.7961 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 0.9233 -1.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 2.7983 -2.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9325 3.1296 -2.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6942 -2.7693 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8146 -2.5420 0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0168 0.4193 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 1.6785 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1239 2.8742 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2545 -0.4413 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3120 -0.3799 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1586 1.7481 1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 4.1253 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 -0.0574 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3720 -1.3603 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 -1.6083 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 -0.1267 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1436 2.9997 2.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0044 4.1792 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 -2.3897 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6056 -0.8520 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4723 -0.8385 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5474 -2.0857 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5642 -2.0048 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 -1.8316 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2698 0.8512 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2431 5.0298 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2882 0.8508 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 -1.5559 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5248 -1.9049 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 0.6410 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 3.0587 3.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 5.1396 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 -3.5342 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4783 -2.2311 -0.1169 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 26 1 0 0 0 0
4 27 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 13 1 0 0 0 0
6 11 1 0 0 0 0
9 28 1 0 0 0 0
9 38 1 0 0 0 0
10 29 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 19 2 0 0 0 0
15 21 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 26 1 0 0 0 0
18 32 1 0 0 0 0
19 27 1 0 0 0 0
19 33 1 0 0 0 0
20 24 2 0 0 0 0
20 34 1 0 0 0 0
21 25 2 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 28 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
27 29 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-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
4.2 InChl
InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
4.3 InChlKey
UDSAIICHUKSCKT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)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
