3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-2.5170 2.7987 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8139 -1.1822 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 -1.4208 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 1.4120 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 -1.3052 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 0.7938 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 -0.7034 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0099 0.7056 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3699 -0.7402 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 -0.5632 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 -1.3183 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4367 0.8239 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1966 1.4546 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 0.7630 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0971 -2.8816 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8161 -1.2709 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6771 1.6545 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5720 1.5808 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7262 -0.6011 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 -2.4021 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 2.5414 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4156 -3.2512 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4138 -3.2519 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0941 -3.3347 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 -2.3597 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3931 -1.0113 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3932 -1.0127 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 2.7261 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2791 1.4513 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2741 1.4548 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5965 1.2702 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 8 1 0 0 0 0
4 14 2 0 0 0 0
5 9 2 0 0 0 0
5 19 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 31 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 20 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,8,10-trimethylbenzo[g]pteridine-2,4-dione
4.2 InChl
InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)
4.3 InChlKey
KPDQZGKJTJRBGU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)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
