3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
5.4776 0.8921 -1.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0256 -0.5361 -2.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4800 -2.5624 1.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 1.6698 0.2559 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 0.2613 0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6020 1.5116 0.4600 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3530 0.4907 -0.8928 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3050 -1.5834 -0.2024 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 1.6019 1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6959 1.6993 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6721 0.3437 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5618 0.4440 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 2.8470 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8398 2.7658 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5330 -0.5335 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7280 1.5236 1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5755 -0.2145 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 -1.6873 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 0.4970 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7137 -1.0156 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8157 -2.4883 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8338 -2.1525 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5598 -0.5242 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2814 -0.5376 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4874 -1.6573 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 1.6105 -1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2551 -2.6655 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2556 1.5369 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4437 2.4916 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 2.5916 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 1.7436 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3806 0.3872 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0423 -0.5454 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 -0.4379 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 0.5280 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 3.7702 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5829 2.9213 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2704 2.8382 2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4868 3.6542 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3165 1.5509 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1007 0.6251 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9008 -1.9905 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6378 2.3193 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5146 -0.7662 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9083 -3.3754 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7195 -2.7768 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9397 -0.5989 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2753 0.9605 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9637 1.4849 -2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 1.6747 -2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5374 2.5373 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2292 -3.4203 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0179 -3.1364 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2630 -2.2430 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 48 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 43 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 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 12 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 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 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
4. 国际命名与标识
4.1 IUPAC Name
6-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpyrimidine-2,4-dione
4.2 InChl
InChI=1S/C19H27N5O3/c1-21-17(14-18(26)22(2)19(21)27)20-8-5-9-23-10-12-24(13-11-23)15-6-3-4-7-16(15)25/h3-4,6-7,14,20,25H,5,8-13H2,1-2H3
4.3 InChlKey
RTAZNTLYYQIDMA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3O
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
