3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
-0.0472 -3.5768 -2.5172 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0833 1.2105 0.3223 P 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 1.8908 1.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 -0.5754 2.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 1.8809 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5123 1.6956 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6613 1.4452 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 1.2203 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 -0.5461 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 1.9823 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 1.7010 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1661 -1.2430 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 -1.2413 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1557 1.5566 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3453 1.1973 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2585 -2.6349 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0965 -2.6331 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -3.3299 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1746 1.5672 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2201 2.9743 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5156 2.7900 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 1.3227 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7140 0.3511 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7850 1.7884 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 1.5793 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 0.1254 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6847 1.6173 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7524 3.0769 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 2.7967 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 1.3490 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 -0.6961 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2447 0.4657 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3122 1.9339 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9546 1.9507 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4844 1.5569 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3744 0.1031 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1872 1.5528 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 -3.1900 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2969 -4.4143 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 -1.2190 3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 3 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
4 12 1 0 0 0 0
4 40 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-bromo-2-dibutylphosphorylphenol
4.2 InChl
InChI=1S/C14H22BrO2P/c1-3-5-9-18(17,10-6-4-2)14-11-12(15)7-8-13(14)16/h7-8,11,16H,3-6,9-10H2,1-2H3
4.3 InChlKey
GJVMESXXDYGKFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCP(=O)(CCCC)C1=C(C=CC(=C1)Br)O
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
