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
2.1282 -0.4038 -1.7081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6153 -1.7085 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3249 -1.2788 0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3380 1.2855 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5258 -0.3473 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 0.4369 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 0.6353 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 0.2209 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 0.3083 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0154 0.4902 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 -0.1320 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1061 -0.4409 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 1.9265 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4817 -0.2274 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3415 0.5289 1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3094 -0.3654 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1358 2.1398 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 1.0629 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 -0.1372 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 0.3110 1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0480 -2.6771 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6302 -1.6280 1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1792 -0.4277 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 1.1778 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 0.6700 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1036 2.7773 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9820 0.8677 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 -0.7202 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5236 3.1502 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3867 0.4905 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 -3.2787 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 -3.3469 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3690 -2.2328 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5088 2.2369 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7238 -1.9048 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3029 -2.4901 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1348 -0.8027 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9867 -0.1387 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 19 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
15 20 2 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
19 20 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-hydroxy-2,3-dimethoxyphenyl)-2H-chromen-7-ol
4.2 InChl
InChI=1S/C17H16O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3
4.3 InChlKey
JGINXZCTOGQYKS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1OC)O)C2=CC3=C(C=C(C=C3)O)OC2
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
