3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
1.0428 0.9579 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2277 0.6948 -0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 -2.6578 0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 -2.6437 0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9877 0.6014 2.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3144 -0.2175 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 0.0219 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 -0.3213 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8349 -1.4591 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 0.8854 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3213 -1.5738 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8765 0.1977 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7713 0.0725 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2510 0.4244 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4876 -0.3367 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1140 2.0882 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8856 0.4752 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 0.2991 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1929 0.8666 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5074 2.0774 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0738 -0.4528 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3829 0.1591 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2078 -0.0622 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 -1.2688 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 3.0352 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 0.3380 -2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2781 0.8607 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0594 3.0123 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6659 -3.5158 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8552 -2.6540 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5198 0.5654 3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9820 0.7810 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8763 -1.0813 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1123 -0.1130 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9326 -1.0323 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 11 2 0 0 0 0
4 9 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 14 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 15 2 0 0 0 0
9 11 1 0 0 0 0
10 16 2 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 18 2 0 0 0 0
13 23 1 0 0 0 0
14 17 2 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
18 26 1 0 0 0 0
19 20 2 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-2-(3-amino-4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C16H14N2O3/c1-20-13-7-6-9(8-11(13)17)16-14(18)15(19)10-4-2-3-5-12(10)21-16/h2-8H,17-18H2,1H3
4.3 InChlKey
HSRUZXHIEFFBHR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)N)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
