3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
-0.6212 2.0062 0.0276 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 0.2099 1.2804 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 2.3488 1.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 3.0099 -0.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7002 -0.0400 -0.7264 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7557 1.2464 -0.6427 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 -0.8876 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 -1.2831 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 -0.1162 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1616 -2.1483 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 0.4392 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7864 0.6774 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8902 -0.1779 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5998 0.4823 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6212 -1.4235 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 -1.2284 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 -0.5682 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6020 -2.5469 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5079 -1.9235 -1.0492 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1245 -0.3981 -1.8645 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1325 -1.8274 -2.1624 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9384 0.8334 0.4242 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4367 -0.6973 1.1579 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9841 0.1164 1.7239 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4841 -2.6514 -0.2994 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9487 -2.8631 0.6690 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5985 -1.9493 1.3170 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6960 0.2181 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9437 1.4200 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2640 -0.0465 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 1.1315 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8798 -1.8878 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1455 -0.7101 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5618 -2.2150 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7620 -2.9133 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2433 -3.3955 0.5374 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 12 1 0 0 0 0
2 11 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 28 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
M ISO 8 19 2 20 2 21 2 22 2 23 2 24 2 25 2 26 2
M ISO 1 27 2
4. 国际命名与标识
4.1 IUPAC Name
1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-(4-methylphenyl)sulfonylurea
4.2 InChl
InChI=1S/C12H18N2O3S/c1-9-5-7-10(8-6-9)18(16,17)14-11(15)13-12(2,3)4/h5-8H,1-4H3,(H2,13,14,15)/i2D3,3D3,4D3
4.3 InChlKey
KGDPVKYFROQKNE-WVZRYRIDSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC(C)(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
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
