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
6.4075 -0.8885 0.6702 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 1.8829 -0.1496 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 0.2284 0.4057 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5776 -2.6029 -0.2212 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 1.3136 -1.6632 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4476 1.5384 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9681 -0.2473 -0.7192 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8513 0.5522 1.6607 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 -0.1795 -0.3594 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6016 -0.2627 0.0801 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6579 0.0392 -1.1023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8052 0.0865 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3608 -1.6334 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7008 -0.7426 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2195 0.9586 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 0.1742 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0506 -0.6984 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 1.0027 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 0.2272 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3351 -0.9800 1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3467 0.2314 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4740 0.4989 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 -0.7002 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 -1.7448 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 -1.8186 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2022 -0.5010 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3745 -1.4277 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5237 1.6190 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 -1.3571 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8843 1.6868 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 1.2920 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0546 -1.9598 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 -0.6951 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3779 -0.9928 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 -0.0854 -1.2444 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
4. 国际命名与标识
4.1 IUPAC Name
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)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
4.3 InChlKey
AYIRNRDRBQJXIF-NXEZZACHSA-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
CS(=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
