3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
4.5182 0.6338 0.1123 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7930 -2.8404 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 0.9544 1.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3526 -0.2836 -0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 -1.5763 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3549 2.0888 -0.7683 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 -1.3908 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2517 -0.9043 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3369 -0.7268 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 -2.7169 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8758 0.0418 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1390 -1.2630 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6767 -0.0725 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5685 0.6937 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -0.7899 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9886 0.4005 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 -3.9735 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0574 1.4519 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3042 1.3116 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2820 2.8280 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 2.6876 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 3.4458 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8260 -1.9027 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0010 0.2157 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1227 -1.0752 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2963 1.0515 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 -3.8848 0.7680 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3000 -4.7979 0.4642 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3151 -4.2416 -0.8984 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4866 0.9889 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7075 0.7381 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 3.4183 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1011 3.1690 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1927 4.5171 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 2.9717 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7622 2.1239 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
5 9 2 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
M ISO 3 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
4-[3-phenyl-5-(trideuteriomethyl)-1,2-oxazol-4-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)/i1D3
4.3 InChlKey
LNPDTQAFDNKSHK-FIBGUPNXSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N
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
