3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
0.6869 2.2432 0.8863 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.0728 -0.7659 -0.2586 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.2538 -0.5607 -1.8930 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 -0.5496 3.0961 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.4022 0.1983 1.4320 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.0785 -2.7974 -0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9789 3.4514 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3523 2.2118 -0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 0.1082 -2.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8716 0.4178 -1.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 -0.0159 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 -0.8308 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3035 -0.6520 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3688 -0.4963 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 1.3614 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4068 -2.1319 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4044 0.0893 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 2.1027 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 -0.3482 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2878 1.4666 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 -0.3375 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 -0.0416 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7394 -0.0308 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7309 0.1174 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1602 -4.2097 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1031 -0.6968 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -1.9067 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4149 -2.4236 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 -2.4896 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0707 3.7291 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1135 1.6179 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 -4.6658 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 -4.5110 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4537 -4.5604 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6531 -0.0337 -3.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6022 0.4939 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
3 19 1 0 0 0 0
4 21 1 0 0 0 0
5 23 1 0 0 0 0
6 16 1 0 0 0 0
6 25 1 0 0 0 0
7 18 1 0 0 0 0
7 30 1 0 0 0 0
8 20 1 0 0 0 0
8 31 1 0 0 0 0
9 22 1 0 0 0 0
9 35 1 0 0 0 0
10 24 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 18 2 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
25 32 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C15H11Br5O5/c1-25-3-6-4(8(17)12(21)14(23)10(6)19)2-5-7(16)11(20)15(24)13(22)9(5)18/h21-24H,2-3H2,1H3
4.3 InChlKey
RDFIGQFCAYWQNC-UHFFFAOYSA-N
4.4 Canonical SMILES
COCC1=C(C(=C(C(=C1Br)O)O)Br)CC2=C(C(=C(C(=C2Br)Br)O)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
