3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
2.7979 1.9154 2.2093 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 -0.5495 -2.5801 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.4886 0.3454 -0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1259 -2.6450 1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 -0.1365 -0.5284 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 1.4167 -0.3688 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 0.6759 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6062 -0.9705 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2426 -0.2826 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3489 -1.8270 0.4422 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2527 1.5409 -1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8647 1.5831 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8785 -0.9688 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6404 -1.1188 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2481 -0.0276 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3797 0.7635 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7721 -0.3277 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 0.6134 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9434 -0.7202 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4900 -0.4005 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 -1.6783 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2976 -0.6616 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1785 -1.1409 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4902 -2.5044 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4239 0.9228 -2.4798 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1072 2.2188 -1.4860 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3702 2.1628 -1.7839 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9044 2.1115 0.8513 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6486 2.3501 0.9145 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9341 1.0521 1.8410 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3505 -1.8529 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 0.0846 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1834 -0.3196 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9164 -3.1976 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8418 1.3060 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 2.0983 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
3 9 1 0 0 0 0
3 33 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 18 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
M ISO 6 25 2 26 2 27 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3,3,3-trideuterio-2-(trideuteriomethyl)propan-1-ol
4.2 InChl
InChI=1S/C12H18Cl2N2O2/c1-12(2,6-17)16-5-10(18)7-3-8(13)11(15)9(14)4-7/h3-4,10,16-18H,5-6,15H2,1-2H3/i1D3,2D3
4.3 InChlKey
BWURCANZQUYPLR-WFGJKAKNSA-N
4.4 Canonical SMILES
CC(C)(CO)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(CO)(C([2H])([2H])[2H])NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
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
