3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-0.5542 -1.7578 -0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 1.6913 -1.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 -3.0122 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2038 1.1585 -0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1652 0.3477 0.3763 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5101 1.7833 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 -0.3471 -0.5557 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3295 -0.5822 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8510 2.2195 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 1.2678 0.1507 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6166 -0.2051 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2498 0.3017 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 -1.9367 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2880 -0.0059 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7749 -1.1348 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3155 -0.8842 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8764 1.2238 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 -0.1277 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2715 2.4829 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5705 1.8566 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6125 -0.1262 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0745 3.2393 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7698 2.2573 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8102 1.4072 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5841 0.5500 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0576 1.0123 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 -0.6924 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5828 -0.9189 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1628 -1.0053 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5259 -2.1890 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 1.2874 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2398 -1.9368 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5153 2.1949 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4893 -0.3436 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,6S)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
4.2 InChl
InChI=1S/C14H16O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,10,12,15H,3,5H2,1-2H3/t10-,12-,14+/m0/s1
4.3 InChlKey
ZCEUBPHEBYXFLM-VHRBIJSZSA-N
4.4 Canonical SMILES
CC1=C2C(=O)OC(C2(CCC1O)C)C3=COC=C3
4.5 lsomeric SMILES
CC1=C2C(=O)O[C@H]([C@@]2(CC[C@@H]1O)C)C3=COC=C3
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 |
| 白鲜皮 |
Dictamni Cortex |
- |
7. 相关靶点
8. 相关疾病
