3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
2.7324 -2.1704 1.2033 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4988 2.4436 -1.2208 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2181 -0.8383 1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 0.8507 -2.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 -0.0469 2.5889 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 2.0027 1.4107 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8792 1.4432 -0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4871 0.3367 1.2724 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1075 0.1082 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4888 -0.7457 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8492 -2.0063 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2001 -0.5607 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 1.4375 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5117 -0.3675 -2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 -3.1656 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2669 2.8742 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 1.2342 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 1.5989 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7659 0.3925 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9766 -0.6837 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9055 -1.4370 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5922 -2.7004 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 -0.0983 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2017 0.4640 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8518 -1.1851 -3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 -4.0486 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 -3.4506 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2150 -2.9186 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4787 3.4682 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 3.4824 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2647 1.7111 3.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 2.1466 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5476 -0.9207 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3717 -3.4476 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6757 -2.5508 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 -3.1050 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 18 2 0 0 0 0
5 12 1 0 0 0 0
5 17 2 0 0 0 0
6 13 2 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 32 1 0 0 0 0
8 19 2 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
4.2 InChl
InChI=1S/C14H14N4O2S2/c1-7-4-10(18-20-7)17-11(19)5-21-13-12-8(2)9(3)22-14(12)16-6-15-13/h4,6H,5H2,1-3H3,(H,17,18,19)
4.3 InChlKey
NJMSPMSFXZTGAR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NO1)NC(=O)CSC2=NC=NC3=C2C(=C(S3)C)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
