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
-3.2634 -0.9385 -2.6814 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3963 0.2909 2.0260 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4668 -3.0746 2.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4939 -2.2784 -2.6899 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9714 2.7343 2.0236 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 3.3010 -2.6574 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 -0.0133 0.2847 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 -0.0407 -0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7651 -1.2622 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7129 1.2724 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 -0.0198 1.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3648 -1.1218 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1439 -1.4369 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2035 2.5621 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6428 -0.9715 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 -1.1827 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 -1.6294 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7025 -2.5949 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 2.7862 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9473 3.6177 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8618 -2.0493 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6722 -0.5198 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8557 2.5853 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 -1.7999 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 -0.0272 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 -1.4030 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3176 -2.0004 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0464 -0.7676 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 -1.8027 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7692 -2.7444 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 -3.5286 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 2.1324 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 3.7985 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 4.6227 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0231 3.5970 -0.7168 H 0 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
4. 国际命名与标识
4.1 IUPAC Name
tris(1,3-dichloropropan-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
4.3 InChlKey
ASLWPAWFJZFCKF-UHFFFAOYSA-N
4.4 Canonical SMILES
C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)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
