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
-0.6863 0.8641 0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 -2.0136 0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 -2.9344 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 2.6866 -0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4545 -0.2767 -0.3005 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1209 -1.4999 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 -0.6374 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 -1.8024 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 0.6344 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9241 0.0739 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6204 -0.7972 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 1.7533 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8364 -0.4848 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 0.9550 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 1.5960 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 0.3233 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1902 -0.1622 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7188 1.2775 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6314 0.7189 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4617 -2.7297 -0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0873 2.4554 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 -0.4648 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 -2.3715 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3336 -1.3275 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 2.7465 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 -1.1743 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 1.3935 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5092 0.1431 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9009 -0.5978 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0632 1.9612 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6858 0.9693 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2691 -2.2521 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 -2.7825 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 -3.7466 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3788 1.8546 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 2.0260 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5724 3.4308 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 8 2 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 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 16 2 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 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
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
5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3
4.3 InChlKey
IAFBOKYTDSDNHV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 葡萄 |
Rose Apple |
Fructus Syzygii |
7. 相关靶点
8. 相关疾病
