3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-1.4880 1.2186 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2480 0.0555 1.7707 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0294 -2.0755 -0.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6501 0.5182 0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 2.3212 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9679 -0.0602 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0178 -1.0786 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3217 -0.3763 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8707 1.9504 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4278 -0.7801 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 3.1191 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 3.1777 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3033 0.6880 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0057 -0.6607 1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 -1.7189 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4183 -2.4141 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2265 -0.6608 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 -0.3890 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7678 -2.7342 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0904 -0.0420 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5551 -0.4308 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4324 0.2756 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 -0.1288 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3377 0.2257 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5973 2.7544 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9212 3.4116 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0586 2.5099 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5747 4.0256 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8363 4.0868 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4908 2.6110 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1759 3.4711 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3577 0.4619 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2988 -0.1285 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 -1.6587 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6911 -3.2175 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 -0.7658 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0651 -3.7795 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2303 -0.6941 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7734 0.5576 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5961 -0.1692 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1010 -3.0453 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1320 0.4323 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 41 1 0 0 0 0
4 24 1 0 0 0 0
4 42 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 15 2 0 0 0 0
9 13 2 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol
4.2 InChl
InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3
4.3 InChlKey
NGGYSPUAKQMTNP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(C=C(C=C4)O)OC3)O)C
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 |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 光果甘草 |
Licorice |
Glycyrrhiza glabra |
| 展毛翠雀花 |
Hair Larkspur |
Delphinium kamaonense var. glabrescens |
7. 相关靶点
8. 相关疾病
