3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
-0.5549 1.7673 0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0652 1.7701 -0.3441 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 3.4191 -0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0646 -2.2341 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 -2.5913 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2712 1.3349 0.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 -0.1127 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7099 1.2045 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3841 -0.5213 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5283 -0.4399 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 2.2104 0.2355 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1869 -1.0388 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6420 0.9388 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3715 0.4549 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6752 -1.2373 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 -0.6430 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 1.5324 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8045 -1.8354 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0483 0.7399 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7295 0.1238 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1637 -2.1665 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1692 -1.4858 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1249 -1.1899 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.4430 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9913 2.6104 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 -2.6316 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 0.8878 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4690 -3.1915 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9604 -2.5545 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7526 -1.3730 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7849 -1.1998 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1788 -1.4509 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 4.1520 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 -2.8960 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9864 0.6830 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 12 2 0 0 0 0
5 15 1 0 0 0 0
5 34 1 0 0 0 0
6 19 1 0 0 0 0
6 35 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
9 18 2 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 24 1 0 0 0 0
13 17 1 0 0 0 0
14 20 2 0 0 0 0
15 16 2 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 19 2 0 0 0 0
17 25 1 0 0 0 0
18 21 1 0 0 0 0
18 26 1 0 0 0 0
20 23 1 0 0 0 0
20 27 1 0 0 0 0
21 23 2 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,9,11-trihydroxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one
4.2 InChl
InChI=1S/C17H12O6/c1-7-9(18)6-11-13(14(7)19)15(20)12-8-4-2-3-5-10(8)23-17(21)16(12)22-11/h2-6,17-19,21H,1H3
4.3 InChlKey
YVVDYYFGAWQOGB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=CC=CC=C4OC3O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 黄细辛 |
Diffuse Boerhavia |
Boerhavia diffusa |
7. 相关靶点
8. 相关疾病
