3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
0.9386 -0.4130 0.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2697 -2.3264 0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3144 -0.6112 -0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 -0.9231 -2.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 0.7794 0.4442 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5516 1.8593 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0017 2.2571 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8584 1.0356 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 0.4077 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 -0.2091 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 1.1391 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7833 -0.0912 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1779 0.5635 1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 -1.3387 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0588 0.0123 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4820 -1.2264 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1287 -0.4346 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 0.2203 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9987 -0.2788 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1366 -0.4217 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 1.1500 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0959 2.7405 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4687 1.4804 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0728 2.8657 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3588 2.8624 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7146 2.0989 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 -0.2263 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8216 0.9508 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6440 -2.3032 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1372 0.1071 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1404 0.3677 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7049 -3.0965 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 -0.9612 -2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1495 -0.7362 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1973 0.6348 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8193 -1.0590 1.8958 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 16 1 0 0 0 0
2 32 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 18 2 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
4.2 InChl
InChI=1S/C16H16O4/c1-19-15-7-4-11(8-13(15)18)14-6-3-10-2-5-12(17)9-16(10)20-14/h2,4-5,7-9,14,17-18H,3,6H2,1H3/t14-/m0/s1
4.3 InChlKey
KGTOSQKIOMIICT-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2CCC3=C(O2)C=C(C=C3)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)O
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
