3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
2.7317 -0.2459 1.4770 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1650 -0.1246 1.0271 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4426 -0.0496 -0.9158 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8395 0.5841 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1033 -0.0359 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1505 -0.2066 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 -0.0679 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6888 1.2127 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -1.1961 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3667 -0.1303 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9572 1.3014 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0547 -1.1076 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9818 2.4728 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1847 -2.5478 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6403 0.1412 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 0.6088 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5954 1.6253 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4280 -1.2356 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9969 0.2410 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 0.4773 -2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9500 -1.0999 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1680 -0.1858 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4280 2.2660 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6005 -2.0011 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 3.3535 0.4936 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0918 2.6146 0.0045 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6867 2.4472 1.6807 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8915 -3.3496 0.0588 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8919 -2.6821 1.3457 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3073 -2.6796 -0.3424 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6277 0.2103 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 7 1 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
M ISO 6 25 2 26 2 27 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
N-[2,6-bis(trideuteriomethyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
4.2 InChl
InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)/i1D3,2D3
4.3 InChlKey
BPICBUSOMSTKRF-WFGJKAKNSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)NC2=NCCCS2
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=C(C(=CC=C1)C([2H])([2H])[2H])NC2=NCCCS2
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
