3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 1 0 0 0 0 0999 V2000
-2.4645 -1.7539 -2.3539 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 3.0152 -2.3274 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7975 -1.1994 -2.3482 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 -0.0151 0.7354 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 -1.3352 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 1.1923 0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4801 0.1020 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 -0.0200 2.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 -1.6443 0.3301 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4585 2.5264 0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4601 -0.8869 0.3397 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5273 -2.5622 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0019 3.4444 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5188 -0.8410 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0675 -2.3247 1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 2.9042 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0774 -0.6017 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 -0.7240 0.3541 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6349 2.6032 0.3812 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9881 -1.8764 0.3545 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5665 -2.8487 -0.5789 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9178 -3.4670 -0.8521 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7540 4.4914 -0.5406 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0880 3.3462 -0.8310 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3120 -1.5730 -0.5789 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9638 0.1558 -0.8342 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3496 -3.1496 1.7575 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8323 -1.6303 2.5010 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0715 -2.7176 1.8819 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0958 2.6714 1.7722 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5355 2.3560 2.5206 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8888 3.9714 1.9150 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4176 0.4374 1.7709 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3549 -0.7539 2.5083 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9282 -1.2630 1.8960 H 1 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 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 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
tris(1-chloro-1,1,2,3,3,3-hexadeuteriopropan-2-yl) phosphate
4.2 InChl
InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D2,7D,8D,9D
4.3 InChlKey
KVMPUXDNESXNOH-WMQNGQRQSA-N
4.4 Canonical SMILES
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])Cl)OP(=O)(OC([2H])(C([2H])([2H])[2H])C([2H])([2H])Cl)OC([2H])(C([2H])([2H])[2H])C([2H])([2H])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
