3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
2.7490 1.2857 -2.6837 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 1.2788 2.6835 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 -1.0947 2.1714 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.6976 -1.1118 -2.1696 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.6738 0.7392 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6896 0.7240 0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0028 -2.4091 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2934 -1.5366 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2408 -1.5816 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0322 -3.3810 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 -3.3783 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2179 -1.6895 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2257 -1.6976 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4023 -0.6881 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4135 -0.6918 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5577 0.0894 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5712 0.0820 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3730 -0.9119 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3833 -0.9236 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 -0.0224 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5562 -0.0338 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6390 2.0124 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6590 1.9969 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9758 2.6598 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9979 2.6401 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1747 3.8317 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2006 3.8118 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 -3.9973 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 -4.0780 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0604 -2.8550 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 -4.1177 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 -2.8495 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 -3.9371 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 -2.3629 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 -2.3800 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6303 -0.5999 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6472 -0.5942 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4206 1.8968 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8482 2.6328 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4401 1.8813 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8702 2.6201 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8316 2.1416 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8521 2.1186 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1721 4.2513 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3545 4.3893 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1994 4.2282 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3823 4.3725 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
4 19 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dibromo-5-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]-2-prop-2-enoxybenzene
4.2 InChl
InChI=1S/C21H20Br4O2/c1-5-7-26-19-15(22)9-13(10-16(19)23)21(3,4)14-11-17(24)20(18(25)12-14)27-8-6-2/h5-6,9-12H,1-2,7-8H2,3-4H3
4.3 InChlKey
PWXTUWQHMIFLKL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC(=C(C(=C1)Br)OCC=C)Br)C2=CC(=C(C(=C2)Br)OCC=C)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
