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
0.3017 0.5220 2.6666 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.7899 -1.4073 -1.8394 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 -0.1210 3.6332 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.7050 -1.0787 1.3833 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.5181 -4.3598 2.2757 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 5.2440 -0.5739 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.0337 -1.9571 -1.5788 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 3.2266 1.1241 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5565 -0.7084 -2.4237 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 -0.1535 -1.9941 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2203 0.2876 -3.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4543 -2.1016 -2.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0733 -3.9599 0.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 5.3121 0.4844 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 -0.0040 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 -0.2360 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 -0.6358 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2001 -1.0715 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 1.4314 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6092 -0.0795 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5417 -0.8877 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4227 -1.0509 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9011 1.6597 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9433 -2.0625 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2457 2.5082 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 -0.3319 1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8913 -0.7335 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9080 -3.0315 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1851 3.8106 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3874 -2.0199 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3320 2.9622 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1301 -3.0101 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4739 4.0376 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6194 -0.2994 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5892 0.8708 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 -2.1421 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 2.3410 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 -4.5604 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 5.9239 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 26 1 0 0 0 0
4 27 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 2 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
13 32 1 0 0 0 0
13 38 1 0 0 0 0
14 33 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 26 2 0 0 0 0
21 27 2 0 0 0 0
22 30 1 0 0 0 0
22 34 1 0 0 0 0
23 31 1 0 0 0 0
23 35 1 0 0 0 0
24 28 2 0 0 0 0
24 36 1 0 0 0 0
25 29 2 0 0 0 0
25 37 1 0 0 0 0
26 27 1 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dibromo-4-[4,5,6,7-tetrabromo-3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
4.2 InChl
InChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H
4.3 InChlKey
QPMIVFWZGPTDPN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1Br)O)Br)C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)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
