3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
1.4947 1.8317 -0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0830 -1.9926 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9793 0.2994 2.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9947 0.3361 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0137 -0.2435 -0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4154 0.3327 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 -0.5478 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8797 0.1830 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4969 -0.8409 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 0.7781 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 1.5475 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 -1.5818 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 0.1717 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7296 1.0777 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5521 0.0500 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6647 0.0472 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2389 -1.2795 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9934 0.0285 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9393 -0.0934 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6600 -0.1041 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4124 2.4708 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 -2.6211 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0061 0.0552 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0635 2.1106 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9602 -2.0891 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5569 0.0200 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4530 -0.1964 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 0.2689 2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4965 -0.4941 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3484 -0.2295 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 9 2 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 20 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
10 14 1 0 0 0 0
11 21 1 0 0 0 0
12 17 2 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dihydroxyphenyl)-7-hydroxychromen-4-one
4.2 InChl
InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H
4.3 InChlKey
ZCTNPCRBEWXCGP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=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
