3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
0.0588 -0.7910 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 1.8193 1.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 2.6397 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3444 -2.5437 -0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7838 0.8299 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2791 1.0880 -0.1250 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3153 -0.5567 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 1.8365 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9492 0.2803 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1255 -0.1590 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5247 1.5573 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1683 -1.5920 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5954 -1.3921 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 -0.1219 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 0.2676 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 -0.8923 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5739 -0.1132 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1794 -1.2731 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0473 -0.8836 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5152 1.7097 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 2.8704 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2038 -0.0316 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7954 -2.6119 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 0.8626 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 -1.2024 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5790 2.0623 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2495 0.1888 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5482 -1.8725 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8464 3.4555 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0915 -1.1803 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2834 -2.2913 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 26 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 22 1 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenyl-5H-chromene-3,5,7-triol
4.2 InChl
InChI=1S/C15H12O4/c16-10-6-12(17)11-8-13(18)15(19-14(11)7-10)9-4-2-1-3-5-9/h1-8,12,16-18H
4.3 InChlKey
OJVQVNFDMCMPAU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(C=C3C(C=C(C=C3O2)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
