3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
-4.9858 -0.2105 0.5107 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4683 0.9274 -2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1509 -0.6531 0.9889 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 -0.4696 -0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 0.6756 -0.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 -2.4688 -0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6813 -2.5068 0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 1.0000 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 2.1272 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4577 -0.4020 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 3.4786 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0846 1.2267 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8075 -0.1854 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6262 -0.6803 -1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 3.6559 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7184 2.5748 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2813 -1.1196 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7730 0.9520 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5999 0.4626 -1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 -1.1620 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8662 0.6435 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4872 -3.0730 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6927 0.2258 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4736 -4.5648 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9653 0.5708 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2330 -0.1476 1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0985 -0.8773 1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1626 2.1739 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0943 1.9591 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 4.2902 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8366 3.5492 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3638 -1.0941 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 0.0968 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1013 -0.7350 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1668 -1.6346 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0967 4.6461 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2746 3.6106 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2876 2.7996 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4200 2.5917 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4677 1.1304 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2233 1.8883 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 1.3992 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1848 0.2409 -2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3008 -4.9667 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4279 -4.9497 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6811 -4.9250 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6255 1.2525 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1392 -0.1350 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8207 -1.5660 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 21 2 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 22 2 0 0 0 0
7 20 2 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 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 17 2 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
furan-2-yl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
4.2 InChl
InChI=1S/C20H22N4O2S/c1-13-21-18(17-14-5-2-3-7-16(14)27-19(17)22-13)23-8-10-24(11-9-23)20(25)15-6-4-12-26-15/h4,6,12H,2-3,5,7-11H2,1H3
4.3 InChlKey
GDPDARVUXXOYAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=C2C3=C(CCCC3)SC2=N1)N4CCN(CC4)C(=O)C5=CC=CO5
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
