3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
4.6642 -1.3917 -0.5841 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 1.1329 1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2969 -0.7241 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5737 -0.0145 -1.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3141 1.4386 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 2.4265 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5502 2.0517 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7203 0.1618 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 0.5452 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8910 -0.8449 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8956 1.3366 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 -1.9481 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0878 -1.4436 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0924 0.7380 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 -0.6521 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 -2.8123 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 3.2793 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3984 2.8228 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 1.9741 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2990 2.9972 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9599 1.4001 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3410 2.2432 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 -1.4781 0.9061 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8439 2.4193 0.4296 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5096 -1.7282 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9118 -2.4724 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 -2.5280 0.1909 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9435 1.3670 -0.2808 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6269 -3.0256 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -2.2935 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 -3.7584 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 14 2 0 0 0 0
11 24 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
M ISO 4 23 2 24 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(4-chloro-2,3,5,6-tetradeuteriophenoxy)-2-methylpropanoate
4.2 InChl
InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3/i5D,6D,7D,8D
4.3 InChlKey
KNHUKKLJHYUCFP-KDWZCNHSSA-N
4.4 Canonical SMILES
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1OC(C)(C)C(=O)OCC)[2H])[2H])Cl)[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
