3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
1.0308 -1.6691 -1.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3263 1.8341 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5931 -0.5874 -1.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8846 -3.1585 0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3152 -0.6014 -0.9006 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9976 1.8663 0.2958 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 0.0270 -0.6058 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 1.8506 0.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5161 1.1634 0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1442 -0.2594 -0.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2286 1.2193 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1440 -0.9921 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 -0.7020 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2629 1.2814 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5554 -0.0494 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0495 -2.4912 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 3.2519 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5059 -0.5565 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 -3.1419 1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7556 1.7150 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 -0.7864 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6935 -0.6534 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 -1.4522 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 3.6747 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4408 3.2896 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4122 3.8569 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1976 -0.5200 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9230 0.0472 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -1.5925 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0222 2.5870 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 2.0247 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5713 0.9883 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1333 -2.9753 2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1311 -4.2185 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0679 -2.7283 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
16 19 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6,8-trimethyl-4a-(2-oxopropyl)-4H-pyrimido[5,4-e][1,2,4]triazine-3,5,7-trione
4.2 InChl
InChI=1S/C11H15N5O4/c1-6(17)5-11-7(13-16(4)9(19)12-11)14(2)10(20)15(3)8(11)18/h5H2,1-4H3,(H,12,19)
4.3 InChlKey
HUZNODILVCXFIG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC12C(=NN(C(=O)N1)C)N(C(=O)N(C2=O)C)C
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
