3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.3844 -0.8549 -0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 -0.3596 -0.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5932 1.9035 -0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 2.6334 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9134 -2.8500 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1925 2.9023 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6770 -0.9831 0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 0.5756 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9750 -0.6810 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1942 0.2690 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9679 0.6919 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 1.7726 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7413 1.5360 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6309 -0.0587 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7631 -1.8317 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7541 -0.4604 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 -1.7198 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 -0.2185 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3381 -0.2098 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6440 -0.5288 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6977 -0.5203 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3507 -0.6799 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7930 -0.3278 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 -2.8137 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7467 -0.1045 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8428 -0.0890 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1410 -0.6506 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2428 -0.6368 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 2.6245 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 2.3434 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8488 -2.5920 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8680 -0.2804 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5023 0.5591 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5825 -1.2320 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9634 -1.0564 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 23 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 30 1 0 0 0 0
5 17 1 0 0 0 0
5 31 1 0 0 0 0
6 12 2 0 0 0 0
7 22 1 0 0 0 0
7 35 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 22 2 0 0 0 0
20 27 1 0 0 0 0
21 22 1 0 0 0 0
21 28 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O7/c1-22-16-9(18)6-10-11(13(16)20)12(19)14(21)15(23-10)7-2-4-8(17)5-3-7/h2-6,17-18,20-21H,1H3
4.3 InChlKey
OGQSUSFDBWGFFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=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
