3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-0.6955 -3.3399 -0.6369 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5417 -3.6409 -0.0525 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2703 -0.2930 -0.0620 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1239 2.0587 -0.6768 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6619 2.5141 -1.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6898 -0.4250 -1.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 0.4600 0.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 -1.5851 1.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4351 -0.1644 -0.1608 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4138 1.0707 0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3145 2.0293 0.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0835 1.4478 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7980 1.7110 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 0.7674 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 1.5929 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6587 0.3772 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 0.2321 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 1.0576 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 -1.4000 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0807 -1.9405 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2701 -2.5300 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 0.8219 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 2.9158 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5630 1.0178 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 2.6173 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6456 -0.1036 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1172 0.6337 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 2.1170 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -0.3017 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8544 1.1758 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4555 3.0680 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0628 -2.4182 0.5842 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3979 -2.4972 -0.0639 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6921 -1.8817 1.5992 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5131 -2.1845 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 6 2 0 0 0 0
3 7 2 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
8 19 2 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
M ISO 3 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(trideuteriomethylsulfonyl)phenyl]propan-2-yl]acetamide
4.2 InChl
InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1/i1D3
4.3 InChlKey
AYIRNRDRBQJXIF-BFHKXKNSSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])S(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CF)NC(=O)C(Cl)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
