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
-0.0046 0.8172 0.6099 P 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 1.0099 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 -0.7625 0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2725 0.9995 -0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 1.7281 1.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8033 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 -1.7302 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5731 0.7821 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5805 1.0399 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 -3.1176 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5898 1.0104 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0031 0.8212 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0317 -4.2102 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0128 0.8090 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 -0.2189 0.5234 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7307 1.5000 0.9685 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8815 -1.5994 -0.6901 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8943 -1.5918 -0.6880 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6466 -0.2404 0.5214 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7451 1.4781 0.9651 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3673 0.3718 -1.8100 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4710 2.0596 -1.3551 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8815 -3.2209 1.2194 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8695 -3.2352 1.2021 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4745 2.0239 -1.3730 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3827 0.3296 -1.8050 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7118 0.9982 -1.2989 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1433 -0.2046 -0.1286 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2488 1.5053 0.3346 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0346 -5.1960 -0.0183 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9252 -4.1334 -1.1217 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8494 -4.1477 -1.1406 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7221 0.9787 -1.2977 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2522 1.5070 0.3270 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1594 -0.2104 -0.1106 H 1 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
M ISO 8 15 2 16 2 17 2 18 2 19 2 20 2 21 2 22 2
M ISO 8 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2
M ISO 5 31 2 32 2 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
tris(1,1,2,2,3,3,3-heptadeuteriopropyl) phosphate
4.2 InChl
InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D2,7D2,8D2,9D2
4.3 InChlKey
RXPQRKFMDQNODS-JPWMFWTESA-N
4.4 Canonical SMILES
CCCOP(=O)(OCCC)OCCC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])OP(=O)(OC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])OC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
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
