3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-3.4063 0.4330 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 2.7845 -0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5385 -1.2780 1.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7563 1.4106 1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3928 -0.7026 -0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0348 -1.3184 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7029 0.4453 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9707 -0.7968 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3900 -0.7655 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 0.4412 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0157 -0.7452 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0531 1.6181 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 0.4130 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8686 -2.5953 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6096 -0.2496 -1.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 1.6066 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 -1.9742 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 -1.9468 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1872 -0.7116 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 3.9316 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 -1.5681 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 -1.6590 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9024 -2.4145 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4522 -3.3670 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8888 -2.9961 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 0.0763 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7064 -0.6282 -2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9664 0.6359 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8889 2.4750 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6974 -2.8940 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0965 -2.8450 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7041 4.7666 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7531 4.2091 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 3.8034 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 8 2 0 0 0 0
4 10 2 0 0 0 0
5 19 2 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
13 16 2 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 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
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutane-1,2-dione
4.2 InChl
InChI=1S/C15H14O5/c1-8(2)14(17)15(18)10-6-9-4-5-13(16)20-11(9)7-12(10)19-3/h4-8H,1-3H3
4.3 InChlKey
LLRDQHUKVOCOMA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)C(=O)C1=C(C=C2C(=C1)C=CC(=O)O2)OC
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
