3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 0 0 0 0 0 0999 V2000
2.1643 -1.5619 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6970 1.9032 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3279 -2.8441 0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1147 -0.4693 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 0.8011 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5480 -0.5476 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2809 0.6749 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9380 0.7833 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7064 -0.3354 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 1.9771 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6160 1.9084 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 0.6736 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7895 -1.7097 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0472 0.0800 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3271 -1.7365 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 -0.5152 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 1.4617 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7261 -1.7206 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 1.9384 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2554 -0.7616 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2542 2.9499 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 2.8567 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 -2.7205 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4925 -0.5219 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 2.2392 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2770 -2.6567 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2825 2.5309 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5707 1.7391 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2831 2.5313 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2753 -1.4058 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1673 -0.1557 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2794 -1.3997 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 13 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 15 2 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,14-dimethyl-12,16-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-17-one
4.2 InChl
InChI=1S/C17H12O3/c1-9-4-3-5-12-11(9)6-7-13-14(12)17(18)20-15-10(2)8-19-16(13)15/h3-8H,1-2H3
4.3 InChlKey
VDYMGLBSIBHGCP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=CC3=C(C2=CC=C1)C(=O)OC4=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 |
| 楮实子 |
Broussonetiae Fructus |
- |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 甘西鼠尾草 |
Przewalsk Sage |
Salvia przewalskii |
| 南丹参 |
Bowley Sage |
Salvia bowleyana |
7. 相关靶点
8. 相关疾病
