3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
0.0316 -0.5574 -0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 3.3461 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 -2.1401 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2115 -1.1081 -0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8090 0.4637 0.4023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5450 1.8147 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 0.0437 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 1.0550 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9030 2.1832 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 -0.2526 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 1.2911 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2573 -1.3260 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0500 -0.1911 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7852 -0.1079 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6306 -1.0925 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1149 0.2127 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3804 -0.5783 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1157 -0.4950 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9134 -0.7301 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8900 -1.8310 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.5284 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1722 2.5905 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 1.7993 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6265 2.3008 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8841 -2.3447 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6495 -0.0771 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 0.0590 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1688 0.4617 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9968 -0.7602 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5182 -0.6124 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1363 -1.3449 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2273 -1.2490 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4341 -2.7810 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4116 -1.1638 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 9 2 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
10 12 1 0 0 0 0
11 16 2 0 0 0 0
11 24 1 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
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-8,15,17H,9H2,1H3
4.3 InChlKey
OJOSVTQXBSSCMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC=C(C=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
