3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-2.8375 -2.7001 -0.0156 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3871 1.7038 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7746 1.6920 0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0865 -0.3469 0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3851 3.0938 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6977 2.5485 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 2.1262 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 2.1072 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5747 1.0168 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -0.4086 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 -1.4033 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9066 -0.9974 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 -1.2080 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 -2.6849 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9235 0.9882 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 -1.1046 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 -1.1228 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 -0.8287 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8726 -0.9147 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 -0.9329 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0428 -0.6237 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9662 4.1041 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 3.1389 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3826 1.7045 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1609 3.2947 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 2.6373 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 1.2875 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 1.3068 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1941 2.9507 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 -3.6205 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8351 1.5754 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9659 -1.1746 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 -1.2048 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3983 -0.8368 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4055 -0.8686 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5564 -1.5901 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3626 -0.0565 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3628 -0.0551 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 9 1 0 0 0 0
3 15 2 0 0 0 0
4 12 2 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-methylphenyl)-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
4.2 InChl
InChI=1S/C17H17N3S/c1-12-4-6-13(7-5-12)14-10-21-17-15(14)16(18-11-19-17)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3
4.3 InChlKey
VOAWQTDHSSKEKA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=CSC3=NC=NC(=C23)N4CCCC4
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
