3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
1.1274 1.8936 -0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6575 0.4875 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 -1.9602 -0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 0.2653 2.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3373 -0.3333 -0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6232 -0.4779 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7517 0.3556 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 0.8570 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2126 0.1761 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 -0.8001 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 -1.4937 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 1.5822 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 1.1841 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9349 0.1374 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 0.1718 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 0.0426 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9351 -1.1640 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3192 -0.0335 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2698 -0.1283 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9866 -0.1663 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5820 -0.5958 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 -2.5394 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7925 2.4945 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 2.2241 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3429 0.0689 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6267 -1.9972 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8797 -0.0634 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7843 -0.2316 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9679 0.2140 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5876 -0.1626 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5209 -1.2483 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4668 -1.1492 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6695 -0.3359 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 10 2 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 20 1 0 0 0 0
5 33 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
11 17 2 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dihydroxyphenyl)-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O5/c1-20-10-3-5-12-15(7-10)21-8-13(16(12)19)11-4-2-9(17)6-14(11)18/h2-8,17-18H,1H3
4.3 InChlKey
JZOYQACMFLYEJG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=C(C=C(C=C3)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
