3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
-0.0186 0.9625 0.8627 P 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 -0.6395 1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2473 1.2399 -0.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2878 1.2057 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0321 1.7824 2.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 -2.9584 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5654 1.3354 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6053 1.2383 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 -1.5279 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 1.0076 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 0.9381 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0669 -3.9720 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 1.0918 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0326 0.9864 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1287 -5.3980 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0032 1.3790 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0494 1.3285 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8442 -3.1270 1.1567 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9063 -3.0941 1.1754 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4405 2.3795 -1.0034 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3509 0.7285 -1.5791 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3859 0.6246 -1.5867 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4916 2.2805 -1.0281 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8721 -1.3599 -0.6133 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9038 -1.3351 -0.6087 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7102 1.6429 1.2735 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6408 -0.0393 0.7025 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6505 -0.1107 0.6930 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7651 1.5696 1.2627 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9386 -3.7873 -1.2566 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8249 -3.8554 -1.2446 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2151 1.7279 0.6477 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1085 0.0510 0.1079 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1491 -0.0654 0.0596 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2392 1.5899 0.6653 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7447 -5.6265 0.5248 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1492 -6.1072 -0.9279 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0286 -5.5561 0.5084 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9382 2.4211 -1.6480 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0208 1.1994 -0.9585 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8313 0.7334 -2.1864 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8902 0.7209 -2.2000 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.0644 1.1392 -0.9405 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9812 2.3838 -1.5866 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 9 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
M ISO 8 18 2 19 2 20 2 21 2 22 2 23 2 24 2 25 2
M ISO 8 26 2 27 2 28 2 29 2 30 2 31 2 32 2 33 2
M ISO 8 34 2 35 2 36 2 37 2 38 2 39 2 40 2 41 2
M ISO 3 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
tris(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl) phosphate
4.2 InChl
InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2
4.3 InChlKey
STCOOQWBFONSKY-DGRGSPICSA-N
4.4 Canonical SMILES
CCCCOP(=O)(OCCCC)OCCCC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OP(=O)(OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])OC([2H])([2H])C([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
