3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
0.7198 0.5794 0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0614 1.8477 -0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5517 -0.2257 0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0180 -1.6254 -0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 -2.9316 -0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7469 3.0928 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 -0.5809 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0573 -0.6350 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4129 -0.5245 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0903 0.5827 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 -1.8718 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 -1.8216 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2380 -0.5176 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 0.6204 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 -1.5644 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7287 1.8196 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4469 0.7248 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1949 -0.3155 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1212 1.8871 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8739 0.7210 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 -1.4602 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2497 2.9156 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3010 -0.7170 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 -2.7681 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 1.4389 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7026 -2.4625 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1446 2.7294 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9594 0.7724 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1304 -2.2719 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4695 -2.4227 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7081 2.9544 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2847 3.2787 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8745 2.5927 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7566 3.7338 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1182 -1.7868 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0457 -0.1671 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3635 -0.5688 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 11 2 0 0 0 0
6 19 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
12 24 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 21 2 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C17H14O6/c1-21-13-4-3-9(5-15(13)22-2)14-8-12(20)17-11(19)6-10(18)7-16(17)23-14/h3-8,18-19H,1-2H3
4.3 InChlKey
AOLOMULCAJQEIG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 半边莲 |
Chinese Lobelia Herb |
Herba Lobeliae Chinensis |
7. 相关靶点
8. 相关疾病
