3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.3910 -0.7434 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5566 2.0674 -0.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 -2.8443 0.5032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1603 2.9640 -0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 1.6960 1.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9478 -2.5345 0.6542 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 0.4441 0.1604 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7775 1.5521 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5484 0.7227 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9607 -0.5213 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6893 1.8586 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6311 0.0934 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 0.8769 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7657 -1.6219 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 0.7373 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0232 -0.8862 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 -1.4705 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 -0.2229 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9347 0.4018 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3713 -1.2217 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3271 -0.5777 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 2.9228 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 -3.6927 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9592 0.7537 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 2.4623 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9443 1.2530 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 -1.3940 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8122 -0.1041 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6901 0.8954 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6773 -1.9821 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3767 -0.8385 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0159 2.0285 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 -2.2430 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5243 2.5110 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8206 3.0563 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0813 3.8988 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 -4.6272 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9904 -3.9220 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3587 -3.2260 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 11 2 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-2-(2-hydroxyphenyl)-5,8-dimethoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O6/c1-21-14-8-12(20)16(22-2)17-15(14)11(19)7-13(23-17)9-5-3-4-6-10(9)18/h3-6,8,13,18,20H,7H2,1-2H3
4.3 InChlKey
SJYKCNDMHBDJEC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=O)CC(OC2=C(C(=C1)O)OC)C3=CC=CC=C3O
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
