3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-2.9079 -0.9398 -0.6535 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.4176 3.7341 0.1244 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7974 2.2522 2.0503 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7351 1.4726 1.4458 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 2.8818 0.1704 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0978 -3.6490 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7276 -2.0478 -1.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -0.4927 -1.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1196 -3.0335 -0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 -1.2928 0.6869 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6238 0.8467 -1.8218 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3998 -2.5288 1.0275 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3453 -1.3250 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0535 -2.8706 2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 -2.3238 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9610 0.4602 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 1.7486 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3220 0.2775 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9182 -0.8397 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 0.2158 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2600 2.8543 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1521 1.3832 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 -1.4498 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 0.6613 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6211 2.6717 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3594 0.0512 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6899 -1.0042 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4968 1.7955 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6098 0.4905 -1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8701 -0.4238 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2482 -1.5343 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6278 -2.0194 3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 -3.6925 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 -3.2092 3.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 -0.7856 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5429 -4.4383 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 1.9137 -0.6630 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7544 -0.7174 -0.1186 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1480 0.6835 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 3.8576 -0.3425 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.2115 1.2416 0.1998 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0137 -2.2703 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1067 -1.4896 -2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 25 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 28 1 0 0 0 0
6 12 1 0 0 0 0
6 36 1 0 0 0 0
9 15 2 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 35 1 0 0 0 0
11 29 3 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
27 43 1 0 0 0 0
M ISO 4 37 2 38 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,5,6-tetradeuterio-4-fluorophenyl)sulfonylpropanamide
4.2 InChl
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/i3D,4D,6D,7D
4.3 InChlKey
LKJPYSCBVHEWIU-ZDPIWEEJSA-N
4.4 Canonical SMILES
CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1F)[2H])[2H])S(=O)(=O)CC(C)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O)[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
