3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
2.5159 -2.1483 0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7852 2.4967 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 2.7100 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0680 -0.2812 0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6523 0.1376 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 -0.9248 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2513 0.3939 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6647 0.4704 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 -0.8573 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8918 -1.7866 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 1.7928 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4254 -0.7274 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 1.4859 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6077 1.6070 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7871 1.7361 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7223 -0.0068 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3619 -2.0236 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 -0.6779 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7540 -1.9591 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5256 0.4788 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7095 -1.9161 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 0.1767 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5497 -2.4097 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0915 -2.0217 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 2.1332 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8402 2.5478 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6983 1.8183 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 2.6020 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7892 1.0697 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7387 -0.4143 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1614 -0.4596 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1083 -3.0041 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -2.9002 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6105 0.5237 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4129 -2.3523 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5750 -2.6637 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7828 -1.7041 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 6 2 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 17 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,6-dimethyl-1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione
4.2 InChl
InChI=1S/C18H16O3/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/h4,6-7,10H,3,5,8H2,1-2H3
4.3 InChlKey
AZIUYJPOBCMPON-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=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 |
| 荜茇 |
Piperis Longi Fructus |
- |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
7. 相关靶点
8. 相关疾病
