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
3.6731 2.0204 -0.7342 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 -1.5288 0.8936 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 -2.2257 0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8779 -1.8632 -1.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 -0.4697 -0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 -2.0111 0.6591 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 1.3957 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0107 0.2145 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1753 1.6091 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 0.4334 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -1.0671 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0202 2.4464 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0235 1.3590 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 2.0639 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9145 2.0212 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 1.5657 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0603 2.2702 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 -2.8952 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6910 -3.4733 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8897 -1.6581 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3818 2.2413 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 -2.4488 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 3.4487 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6353 1.0017 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 2.2621 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0516 1.3683 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 2.6267 2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 -2.5204 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4463 -3.6852 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 -4.3040 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 -3.8860 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6365 -2.4339 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9490 1.5122 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6982 2.1263 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6467 3.2485 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2591 -1.5475 0.4497 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 11 1 0 0 0 0
2 18 1 0 0 0 0
3 22 1 0 0 0 0
3 36 1 0 0 0 0
4 22 2 0 0 0 0
5 10 1 0 0 0 0
5 20 2 0 0 0 0
6 11 2 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
14 17 2 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 22 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
4.2 InChl
InChI=1S/C16H14N2O2S2/c1-10-2-4-11(5-3-10)12-8-22-16-14(12)15(17-9-18-16)21-7-6-13(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)
4.3 InChlKey
RAOULLCLLOGTDA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=CSC3=C2C(=NC=N3)SCCC(=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
