3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
0.0840 1.8679 -0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 -2.2068 0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5450 -2.2877 -0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7137 -0.6665 0.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 1.7767 -0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5771 1.7725 -0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2573 -0.4190 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8830 0.1605 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4885 -0.1287 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7714 -0.6817 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3119 1.2536 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7124 1.5445 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -0.3046 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2967 -0.9884 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5430 -1.2969 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5421 -1.2166 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 2.0914 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 1.0821 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1991 -1.0186 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 -0.3247 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3528 1.0585 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6550 -1.0677 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9885 0.4005 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 -1.7600 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5695 2.2124 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9112 -2.1913 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5876 -1.6269 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3651 -0.7377 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3634 -0.5997 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5866 -1.5457 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9103 -2.1079 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3069 3.1709 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1783 -2.1040 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5094 2.7828 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3792 1.3456 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3927 -2.7810 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 14 2 0 0 0 0
3 22 1 0 0 0 0
3 36 1 0 0 0 0
4 22 2 0 0 0 0
5 18 2 0 0 0 0
5 21 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
12 17 2 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 19 2 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)
4.3 InChlKey
SGRYPYWGNKJSDL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N
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
