3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-2.7672 -1.3545 -1.2687 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 -2.9405 -1.8916 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2602 2.5045 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 -1.2016 0.2357 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8881 0.5055 0.3357 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2023 1.4485 -1.1050 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 -1.3092 1.7673 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 -0.3516 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6387 -1.3564 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8035 -0.3148 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0435 0.4617 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1045 -1.8582 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6680 -0.3812 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3112 0.4113 2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0414 1.8311 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9625 -0.3671 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 0.5472 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4464 1.3725 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4411 2.3529 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5569 -1.2978 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 -2.3697 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9364 -0.0980 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 0.5871 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4067 1.0136 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 -0.2676 2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1094 1.1082 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9579 1.7425 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2118 2.4519 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 0.6418 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9101 -2.2168 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3208 -1.2596 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3205 2.6031 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2200 2.5519 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 3.3030 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9123 1.9553 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 16 2 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 18 2 0 0 0 0
7 16 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 24 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
15 28 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2-thione
4.2 InChl
InChI=1S/C12H16N4OS2/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)
4.3 InChlKey
SQOCQQPFEFRKBV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=S)N1CC2=CN=C(N=C2N)C)CCO
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
