3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.0156 -0.7918 0.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0141 1.9007 0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2641 -2.8378 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 2.7116 0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6167 2.9409 0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 -0.4777 -2.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3107 -0.8290 0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 0.6100 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 -0.6374 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 0.3428 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 0.7065 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1295 1.8185 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3372 1.6028 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 0.0363 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 -1.7985 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5091 -1.7064 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1286 -0.4562 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9568 -0.0782 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 -0.1406 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3209 -0.3692 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 -0.4317 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9785 -0.5458 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 2.5123 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5672 -4.0823 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5799 -2.7408 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 -0.3911 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 0.0578 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 -0.0551 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7788 -0.5681 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 2.4349 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 3.5427 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1110 1.9789 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4130 2.5260 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 -4.1788 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3221 -4.8742 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9923 -4.2417 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 -0.3305 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5840 -1.2150 -0.5615 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 11 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 12 2 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 22 1 0 0 0 0
7 38 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 17 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 16 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-3-hydroxy-5,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-9-6-12(23-2)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3
4.3 InChlKey
FXGCMNIMMTVBFZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)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
