3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
0.4796 -0.6792 -1.7792 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2899 -0.4473 1.2745 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 -3.1356 1.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5573 -2.5593 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6562 -1.5307 -0.5929 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 1.2458 -0.4680 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1710 1.1165 1.7154 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9543 0.0940 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8819 -0.1640 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2685 -1.0084 -1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4956 0.9224 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 1.4042 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9657 -1.4418 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2137 -1.4763 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1637 2.2347 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2400 2.4725 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4231 0.6646 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1376 -1.7138 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7412 -0.6455 1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 -2.4009 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -1.7044 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 -2.2378 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9805 -1.7665 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2534 2.1652 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 2.0398 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0777 0.7768 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 2.6047 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 2.7183 -2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2428 2.4521 2.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9215 -1.8757 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0739 -0.6759 -2.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 1.6117 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7844 -2.3522 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6229 3.0850 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9923 3.4923 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9071 1.4844 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3869 -2.7333 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4605 -0.8312 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5116 -3.0337 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -0.8164 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6543 -2.6060 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1725 -1.4163 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 3.3437 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 3.8004 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1524 2.2685 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3984 2.5098 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2394 2.2241 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 1.9213 3.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3148 3.5257 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 22 2 0 0 0 0
4 20 1 0 0 0 0
4 21 2 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 40 1 0 0 0 0
6 24 2 0 0 0 0
6 26 1 0 0 0 0
7 25 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 20 2 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
22 23 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27)
4.3 InChlKey
MENNDDDTIIZDDN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NC(=N1)SCC(=O)NC2=NC=C(S2)CC3=CC=CC4=CC=CC=C43)C
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
