3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
2.4527 -2.1481 -0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 2.7089 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 2.4322 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6770 0.4791 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2642 0.3732 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3877 1.8165 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4647 -0.7039 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3480 -0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 1.7799 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9487 -0.6208 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 -0.9649 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 0.0903 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5495 0.5448 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8242 -1.9544 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4354 -2.0562 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 1.5849 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 1.4255 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 -0.4645 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7619 -1.8355 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 -1.8321 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2508 0.2509 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4318 2.1763 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 2.5497 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 1.8430 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 2.6639 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6341 0.6135 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3926 -2.8811 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0158 -3.0450 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8262 -1.5975 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6791 -2.5972 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4342 -2.2648 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4540 -2.6754 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3601 0.8689 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0960 -0.4444 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3176 0.9026 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 8 2 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 19 1 0 0 0 0
11 12 2 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,6-dimethyl-8,9-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione
4.2 InChl
InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-8H,3,5H2,1-2H3
4.3 InChlKey
OYOSADAKNZWZGA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C
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 |
| 白花甘西鼠尾草 |
Radix Salviae Przewalskii Albae |
- |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 甘西鼠尾草 |
Przewalsk Sage |
Salvia przewalskii |
7. 相关靶点
8. 相关疾病
