3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-4.6926 -2.1470 0.3358 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 2.1592 0.2570 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.7351 2.6437 -2.1569 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.7609 -2.7403 -2.0228 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.6686 0.3028 -1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 -0.3742 -1.5211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0053 0.0359 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 0.1099 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -0.0725 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 1.2971 2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0346 -1.1725 2.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 1.1469 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 -1.1534 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2182 -0.8680 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 0.9073 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3729 -0.8021 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 0.8059 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 1.2129 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 -1.2549 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5386 0.2384 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 -0.2752 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7317 1.2961 3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 2.2431 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0232 1.3092 3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8740 -1.1794 3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8808 -1.1116 3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 -2.1458 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6201 1.8990 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6437 -1.9183 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 -1.6931 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 1.7604 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2381 -0.4522 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2607 0.3904 -1.3253 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 32 1 0 0 0 0
6 21 1 0 0 0 0
6 33 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 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 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
4. 国际命名与标识
4.1 IUPAC Name
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol
4.2 InChl
InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
4.3 InChlKey
VEORPZCZECFIRK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)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
