3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-1.4332 1.7865 0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8729 0.1402 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 -0.4126 0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4883 0.3529 -0.3910 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3062 -0.9208 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0689 1.4962 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 -0.6255 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 0.1487 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2532 0.6890 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 -1.6789 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8341 0.2957 -1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 -0.1871 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 0.9454 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0736 -1.4212 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 -0.1097 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2068 0.1066 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8662 -0.3761 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 -0.2293 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 0.6085 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0890 -1.6834 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0312 -1.3404 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0043 1.2864 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 2.4143 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3562 -2.7068 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4474 0.5569 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8457 -0.3021 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9899 1.9678 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7710 -2.2530 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 0.2241 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2626 -0.6364 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3523 -0.7041 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5017 -0.2712 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
12 17 2 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
4.2 InChl
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2
4.3 InChlKey
ADFCQWZHKCXPAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(COC2=C1C=CC(=C2)O)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
