3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-4.0376 1.1780 -0.9090 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1587 -0.4105 -0.2174 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3147 0.1265 0.8238 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 -0.9768 0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6301 0.0461 1.3629 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -2.8310 -0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 -2.7057 -0.7193 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8496 -0.9811 1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2598 1.0005 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8465 -1.8271 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 0.1821 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7789 0.6910 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 0.3681 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9016 0.5385 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 -1.5389 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0164 -0.6359 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7016 1.7787 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 -0.7741 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7913 -1.4218 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 0.5850 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 0.9119 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8585 2.2073 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 -3.3292 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6588 3.2388 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2990 4.5796 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3787 -0.5791 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6789 -1.6200 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 1.8495 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7490 1.4456 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4182 -2.5759 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 -2.3611 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7292 -0.1884 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5585 0.8406 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1469 1.4914 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7051 -0.1614 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8399 -0.5412 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0533 -0.9661 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3726 -1.4385 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5656 1.9207 -2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5308 2.7441 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7515 1.5114 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 1.2934 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4408 2.6118 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9327 2.0792 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 -4.3686 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5875 3.3908 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0844 2.8533 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 5.0102 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3780 4.4717 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1375 5.2850 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 13 2 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 23 2 0 0 0 0
7 19 2 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine
4.2 InChl
InChI=1S/C18H25N5S2/c1-4-5-13-10-14-15(20-12-21-16(14)24-13)22-6-8-23(9-7-22)17-19-11-18(2,3)25-17/h10,12H,4-9,11H2,1-3H3
4.3 InChlKey
SRQYLNYQAPCPIR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=CC2=C(N=CN=C2S1)N3CCN(CC3)C4=NCC(S4)(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
