3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-1.5872 -1.5400 0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 2.5561 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2559 -1.4706 -0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9894 -1.0209 -0.4076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1863 0.4598 0.1928 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9494 1.1860 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 -0.8186 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4243 1.3316 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 0.6084 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2908 0.5986 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7124 -0.7882 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 1.3089 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8196 -0.4382 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0051 1.0913 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9047 -1.4867 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 0.6056 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0920 -0.7890 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0625 -0.9823 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2482 0.5473 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7769 -0.4894 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6656 -0.4696 -1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 0.2220 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 1.1767 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 2.2501 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9013 -0.6203 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 -1.5013 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 2.3940 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2802 -0.8254 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6018 1.8971 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9125 -2.5735 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0083 1.1574 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 -1.7884 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7488 0.9767 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9761 -0.8323 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1015 -0.6305 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9151 0.5855 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6123 -1.0096 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 2 0 0 0 0
3 17 1 0 0 0 0
3 34 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 27 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
14 19 2 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-7,9,12,18H,8,10H2,1H3
4.3 InChlKey
UCRZVWKJRYPHMU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CC2COC3=C(C2=O)C=CC(=C3)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
