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
-0.9100 -1.6183 -0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 2.4707 0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 2.3746 0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6413 -1.9427 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5757 -1.0585 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 0.5139 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2325 0.4259 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 -0.8613 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 -0.9674 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0161 1.2624 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4957 1.0235 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 1.0912 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2623 -1.7633 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7384 0.5377 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6391 0.2233 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5227 -1.1668 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2769 -0.1847 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5090 0.7156 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5626 -0.7195 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7946 0.1806 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3215 -0.5368 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 -0.8081 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0507 -1.4450 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3984 2.0994 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1680 -2.8465 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6286 0.6740 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 -0.3369 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1143 1.2724 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9615 -1.2766 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3810 0.3262 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6194 2.5796 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3765 -2.8784 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7778 -1.5222 0.7384 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 11 1 0 0 0 0
3 31 1 0 0 0 0
4 16 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 12 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 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
(3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one
4.2 InChl
InChI=1S/C16H12O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-7,17-19H,8H2/b10-5+
4.3 InChlKey
PKCWSPYCHMNVKB-BJMVGYQFSA-N
4.4 Canonical SMILES
C1C(=CC2=CC=C(C=C2)O)C(=O)C3=C(C=C(C=C3O1)O)O
4.5 lsomeric SMILES
C1/C(=C\C2=CC=C(C=C2)O)/C(=O)C3=C(C=C(C=C3O1)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
