3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
2.5453 1.5690 -2.6031 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 -0.5757 1.5237 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 -3.1221 1.5017 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1380 -2.9698 -2.5861 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6368 1.3425 -2.6139 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5492 3.7172 1.4931 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 0.0141 0.4740 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 0.0509 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7063 -1.2741 -0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7721 1.2604 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 0.0174 1.9764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 1.1361 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 -2.5616 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1522 1.4270 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3751 1.2823 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0013 0.9128 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 -2.9966 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5424 -3.5343 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8224 2.2064 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2942 2.0982 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7635 2.0569 0.1338 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9029 -2.4973 0.1571 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6246 0.4386 0.1279 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9598 0.3696 -1.1898 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0550 2.1201 -0.8693 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6681 1.7460 1.6945 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2612 0.8398 2.2483 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3265 -3.9844 1.7137 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4348 -2.3124 2.2538 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6221 -3.5999 -1.1925 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1471 -4.5348 -0.8372 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3587 3.1849 -1.2121 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8919 2.3407 -0.8769 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3531 2.2268 1.6800 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8418 1.5157 2.2362 H 1 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 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 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
M ISO 8 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2
M ISO 7 29 2 30 2 31 2 32 2 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
tris(1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-yl) phosphate
4.2 InChl
InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2,7D,8D,9D
4.3 InChlKey
ASLWPAWFJZFCKF-BXSQCBKHSA-N
4.4 Canonical SMILES
C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])Cl)OP(=O)(OC([2H])(C([2H])([2H])Cl)C([2H])([2H])Cl)OC([2H])(C([2H])([2H])Cl)C([2H])([2H])Cl)Cl
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
