3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
2.7389 -0.1799 -1.4780 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3499 -0.0077 0.8502 N 0 3 0 0 0 0 0 0 0 0 0 0
0.1502 -0.1088 -1.1197 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7522 0.5478 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 -0.0032 1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0670 -0.2875 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3143 -0.0950 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 -0.0376 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 1.2037 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7149 -1.2060 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8964 1.2767 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9552 -1.1332 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9813 2.4690 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1024 -2.5464 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5459 0.1081 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6156 0.5335 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 1.5955 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 0.6149 2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7202 -1.0280 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9925 0.0633 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2121 -1.3380 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 0.0394 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 -0.1695 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3702 2.2357 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 -2.0337 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6326 3.3402 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 2.6351 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 2.4282 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 -2.6603 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 -2.6740 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7939 -3.3603 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5113 0.1650 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 5 1 0 0 0 0
2 7 2 0 0 0 0
2 22 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
M CHG 1 2 1
4. 国际命名与标识
4.1 IUPAC Name
N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-3-ium-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)/p+1
4.3 InChlKey
BPICBUSOMSTKRF-UHFFFAOYSA-O
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)NC2=[NH+]CCCS2
4.5 lsomeric SMILES
-
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
