3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
5.4143 -1.8871 -1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3231 -2.5925 0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9448 1.2526 -1.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 0.4161 0.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1336 0.2058 0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9651 0.7509 0.8508 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6772 -0.9550 0.8409 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6816 -0.6773 -0.4038 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0428 1.4643 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9301 -0.8906 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5044 1.5250 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 -0.9082 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 0.4040 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7565 1.7389 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5278 0.1049 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2350 1.7754 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1635 -0.9423 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3425 1.0595 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1976 0.2984 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5546 -1.0307 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 1.0536 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7335 0.9712 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3395 -0.0740 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9189 -1.4880 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2835 0.5643 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 -1.7542 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5924 2.4203 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9903 -1.1764 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 -1.6290 -2.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 2.4637 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 1.2966 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8850 -1.1411 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 -1.6745 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0249 2.2574 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 1.8733 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4263 -0.8120 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 -1.8874 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2017 0.2022 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 -0.4065 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2997 2.5777 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6489 1.9342 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 1.6335 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5670 2.7720 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5290 0.2692 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9088 1.8809 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0339 -1.8425 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3452 1.7140 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4226 -0.1434 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2761 -2.7292 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7069 -1.2241 2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8595 -1.9282 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8592 2.3879 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3460 3.1235 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4573 2.9147 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5594 -1.4667 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5628 -0.4389 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8388 -2.0687 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9607 -1.5560 -3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4548 -2.4635 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 -0.7092 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 29 1 0 0 0 0
2 24 2 0 0 0 0
3 25 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
6 44 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 27 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3,5-trimethylpyrimidine-2,4-dione
4.2 InChl
InChI=1S/C21H31N5O3/c1-16-19(23(2)21(28)24(3)20(16)27)22-10-7-11-25-12-14-26(15-13-25)17-8-5-6-9-18(17)29-4/h5-6,8-9,22H,7,10-15H2,1-4H3
4.3 InChlKey
HIHZDNKKIUQQSC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N(C(=O)N(C1=O)C)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC
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
