3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-0.3546 0.3092 1.1036 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 4.8452 -0.8706 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 4.3519 1.2438 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3720 4.3748 0.3170 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7598 2.2461 -1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9894 -1.3907 2.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8578 -3.7487 -0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5250 0.0618 -0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 -0.7861 0.2079 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 0.2396 0.4996 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 -1.8502 -0.2851 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 0.9300 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7930 0.8413 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 0.5956 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2390 -0.5115 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0259 -0.7496 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6912 -1.1159 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2589 -1.1302 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8807 -1.7673 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 -0.4498 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 -2.1662 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4192 1.6503 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 -2.5657 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4150 -0.4742 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0007 -3.5304 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9095 2.5864 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3766 -2.5950 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 4.0529 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7248 -2.2537 -2.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 0.2376 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 1.6471 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5865 1.0126 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7062 0.5933 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 1.3874 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 -1.3156 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1598 -0.5336 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2137 -0.9330 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4960 -1.5643 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9101 1.8340 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 1.8693 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5423 2.4406 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4788 -4.2685 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0691 -3.6191 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8628 -3.7959 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 2.3810 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8538 2.4034 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2254 -2.3442 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2123 -3.6736 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5961 -2.8305 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9594 -1.1923 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8911 -2.4896 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 12 1 0 0 0 0
5 41 1 0 0 0 0
6 17 2 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
10 24 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
18 21 2 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C18H22F3N3O4S/c1-3-23-14(26)12-10(2)13(15(27)22-7-4-11(25)5-8-22)29-16(12)24(17(23)28)9-6-18(19,20)21/h11,25H,3-9H2,1-2H3
4.3 InChlKey
NTYVAKNEYLJAPT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C(=O)C2=C(N(C1=O)CCC(F)(F)F)SC(=C2C)C(=O)N3CCC(CC3)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
