3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
1.4424 2.1725 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6862 2.7897 -0.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5900 1.5674 0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 0.5228 -0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3289 -1.8095 -0.2723 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8916 -0.4017 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 -0.0055 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 0.1759 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9860 -1.7088 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7085 0.6852 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7186 -0.5119 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 -0.1602 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1230 1.8652 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 1.2476 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9975 -1.1668 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6152 -2.4974 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 -2.7646 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3167 -0.5652 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3603 0.9213 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9163 -0.7704 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 -0.7144 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0901 0.9818 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7181 -1.5801 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3396 -2.4799 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0136 -2.0887 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6167 1.6396 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 0.4137 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 0.8368 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0443 -0.9315 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3408 -3.2973 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9197 -3.7849 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3-methylbutyl)pyrido[2,3-d][1,3]oxazine-2,4-dione
4.2 InChl
InChI=1S/C12H14N2O3/c1-8(2)5-7-14-10-9(4-3-6-13-10)11(15)17-12(14)16/h3-4,6,8H,5,7H2,1-2H3
4.3 InChlKey
QDBOSPXDVWNBOF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCN1C2=C(C=CC=N2)C(=O)OC1=O
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
