3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
1.5698 2.6299 1.5640 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 -2.0301 -0.0492 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0170 -0.5389 -0.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5217 -2.9439 -0.5146 O 0 5 0 0 0 0 0 0 0 0 0 0
3.6866 -1.9560 1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8406 -2.1584 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5276 2.0918 0.3012 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.1514 -1.1711 -0.3279 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0899 -1.7461 0.7798 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5476 1.0587 -1.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 1.8009 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 2.0425 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 1.9208 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 1.8698 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 2.5384 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4841 0.5193 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 1.2962 -1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7994 0.6071 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7076 0.1003 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7095 -0.4571 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3044 -2.0294 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7603 -3.4446 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5664 2.5477 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1585 2.3364 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 2.7454 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9856 1.8211 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 2.8101 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 0.3633 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4526 2.0349 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 1.0794 -2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9681 0.6533 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 0.5330 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7339 -0.2631 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5099 2.0174 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4357 0.7195 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 -3.5833 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4223 -3.7075 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9074 -4.1304 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
3 18 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 15 2 0 0 0 0
8 19 2 0 0 0 0
8 21 1 0 0 0 0
9 20 1 0 0 0 0
9 21 2 0 0 0 0
10 19 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
M CHG 2 4 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl sulfate
4.2 InChl
InChI=1S/C12H16N4O4S2/c1-8-11(3-4-20-22(17,18)19)21-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H2-,13,14,15,17,18,19)
4.3 InChlKey
DXANYXRZRNXGSC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOS(=O)(=O)[O-]
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
