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
0.6002 -1.2646 0.8001 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 2.0228 1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 2.6880 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8342 2.0701 -0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0374 -2.5096 -0.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2449 -1.1820 0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2778 1.0051 0.4742 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0061 0.6902 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1595 -0.2079 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 1.5048 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 0.4631 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 0.1911 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8449 -0.8630 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 0.7952 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -1.8635 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6254 -1.1703 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4510 1.0986 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4256 -0.2073 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0971 -1.5342 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9209 -1.6328 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7464 0.6360 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9814 -0.7298 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4551 -0.0419 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 1.5913 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 0.0759 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 -0.6019 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0758 2.7870 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5492 -2.8968 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8119 -1.8868 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2814 2.1644 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4353 0.0338 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0979 -2.6982 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5640 1.3498 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7692 2.0813 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6394 -3.3657 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8522 -0.4226 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 27 1 0 0 0 0
3 10 2 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 19 1 0 0 0 0
5 35 1 0 0 0 0
6 22 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3,5,7-trihydroxy-3-[(4-hydroxyphenyl)methyl]-2H-chromen-4-one
4.2 InChl
InChI=1S/C16H14O6/c17-10-3-1-9(2-4-10)7-16(21)8-22-13-6-11(18)5-12(19)14(13)15(16)20/h1-6,17-19,21H,7-8H2/t16-/m1/s1
4.3 InChlKey
CKOAWBPJSODKQL-MRXNPFEDSA-N
4.4 Canonical SMILES
C1C(C(=O)C2=C(C=C(C=C2O1)O)O)(CC3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
C1[C@@](C(=O)C2=C(C=C(C=C2O1)O)O)(CC3=CC=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
