3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.3459 -1.7194 0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2863 2.3847 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 2.4241 -0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0180 -1.7793 -0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 -0.9087 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0135 0.3272 0.2200 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0996 1.0659 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 -0.9888 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 1.1593 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 0.3983 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4589 0.5391 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4966 -0.9989 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 1.0655 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6654 -1.7299 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0142 -0.5009 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1377 1.1009 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9199 0.3288 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8764 -1.0655 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2740 -0.9890 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 0.6130 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9657 -0.4322 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8466 -0.2940 -1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 0.1356 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9599 1.0120 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 2.1397 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5282 -1.6445 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6848 -0.8386 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6292 -2.8167 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 -0.9361 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7022 1.9136 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8714 0.8327 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 -1.8015 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8789 1.0906 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7769 2.6805 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8050 -2.7281 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2845 -0.4411 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8112 -0.7964 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0598 0.7629 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 2 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 18 1 0 0 0 0
4 35 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O5/c1-21-13-4-2-10(3-5-13)6-11-9-22-15-8-12(18)7-14(19)16(15)17(11)20/h2-5,7-8,11,18-19H,6,9H2,1H3
4.3 InChlKey
IERGURVELWCYAW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CC2COC3=CC(=CC(=C3C2=O)O)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
