3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-4.5534 -1.9078 -0.9659 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0056 2.3214 -1.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5796 3.1282 0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7339 -2.8336 1.6656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7738 0.0397 0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 -2.4834 0.8972 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3583 -1.8189 -1.5411 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 -1.8061 -1.3367 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1624 2.5839 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6336 2.4898 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7047 1.4002 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2024 1.1346 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2323 0.0686 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5774 3.9122 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0486 -0.9980 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5550 -0.9781 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9110 -2.1630 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4337 -2.1488 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0610 -2.5282 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 -2.1209 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 -2.1237 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1896 -0.7213 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 0.1030 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8040 1.3826 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5247 -0.2507 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 1.8434 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0032 1.0498 1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4967 3.4249 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5930 2.5366 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2569 3.2889 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1770 2.6333 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3638 1.4823 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8005 1.4239 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 1.0926 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5657 1.0128 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6477 -0.0832 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5880 -0.7537 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1752 4.0173 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2134 4.7544 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6681 3.9892 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 -0.0488 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 -0.9942 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3134 -3.1127 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1115 -2.1349 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1817 -2.5952 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9220 -2.7283 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8510 -2.7205 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0833 -0.2441 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 -0.8942 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2622 1.4167 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 4.2812 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4953 3.6968 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 19 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 18 2 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 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 13 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 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
4.2 InChl
InChI=1S/C20H24N4O4/c1-13-6-8-24(9-7-13)19(25)5-3-15-20(26)21-18(23-22-15)11-14-2-4-16-17(10-14)28-12-27-16/h2,4,10,13H,3,5-9,11-12H2,1H3,(H,21,23,26)
4.3 InChlKey
UJAFGZRXHYRZCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCN(CC1)C(=O)CCC2=NN=C(NC2=O)CC3=CC4=C(C=C3)OCO4
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
