3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-5.8775 -0.7625 -0.7999 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 2.4512 1.8018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 1.1171 0.3216 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1382 0.2030 -0.4445 P 0 0 2 0 0 0 0 0 0 0 0 0
-0.1585 0.8798 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -1.3455 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1209 0.3312 -1.9462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2486 0.2296 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5788 0.8011 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7504 0.0589 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 0.5236 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0834 -1.6540 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 1.1723 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7247 -0.5057 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0182 -3.1568 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8231 0.7885 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0428 -0.8894 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0920 -0.2424 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1650 0.3125 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 -0.8298 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6550 1.8634 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6577 0.7249 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7277 0.1397 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6973 0.4799 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7303 -1.0025 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9999 -1.2728 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 -1.1846 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 -1.0407 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 -3.4308 2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1113 -3.5578 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8687 -3.6381 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6409 1.2938 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2359 -1.6939 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 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
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
4.2 InChl
InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
4.3 InChlKey
QYMMJNLHFKGANY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl
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
