3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-0.8633 2.7154 -2.1873 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.5009 -2.4085 -0.0673 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 -2.1337 -2.2861 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7819 2.5237 0.4394 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.6622 0.0525 2.0683 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 0.2282 -1.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3568 -2.1855 1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9338 -1.2396 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 2.0537 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6838 0.6412 1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5944 1.0828 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 -0.0476 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 0.1387 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 1.1759 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0124 -1.0848 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9212 0.1839 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7533 -0.9917 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 -0.8670 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 -0.8244 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5986 2.1850 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 1.1496 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1472 0.0987 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1956 1.1071 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2482 -0.1527 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0090 -1.9499 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2429 -1.4510 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3932 2.9817 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 2.6063 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6315 1.8521 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7364 -2.8200 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1293 -2.2690 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0200 -1.6360 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 -2.8013 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5992 2.6678 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6618 -2.3477 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1840 -1.6080 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8887 -0.5990 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 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 22 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
9 23 1 0 0 0 0
9 34 1 0 0 0 0
10 24 2 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
15 17 2 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate
4.2 InChl
InChI=1S/C16H11Br5O5/c1-4-6(16(24)25-3)12(22)10(20)14(8(4)18)26-15-9(19)5(2)7(17)13(23)11(15)21/h22-23H,1-3H3
4.3 InChlKey
PEXFIMIKFFUEMF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C(=C1Br)OC2=C(C(=C(C(=C2Br)O)Br)C)Br)Br)O)C(=O)OC
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
