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
-1.3118 -1.3646 -0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 2.6250 0.6200 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0373 -1.7375 -0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6682 -1.6297 1.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1015 -0.9028 -0.6109 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 0.7592 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 0.6340 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2920 -0.5097 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5197 -0.7343 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4253 1.4606 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 1.2839 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 0.7097 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9039 1.2080 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6613 -1.5336 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9227 -0.9600 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0436 0.4083 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 -0.1989 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0588 1.0741 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1473 -0.7432 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3225 0.5301 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8666 -0.3786 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5261 -0.2882 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6287 -1.1005 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0298 2.2134 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0198 2.2682 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5706 -2.6007 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0222 0.8632 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 -0.4837 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 1.7812 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8720 0.8228 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8217 -1.1785 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0315 -1.7624 2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4471 -0.5366 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 2 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 19 1 0 0 0 0
4 32 1 0 0 0 0
5 21 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 3 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxychromen-4-one
4.2 InChl
InChI=1S/C16H12O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-7,17-19H,8H2
4.3 InChlKey
KVYZXXBTJHJISR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(=CC2=CC(=C(C=C2)O)O)C(=O)C3=C(O1)C=C(C=C3)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
