3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.2037 -1.5698 1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7336 1.6827 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -0.3098 -0.3020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9385 1.1241 0.3806 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2574 -1.0547 0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3493 -1.1063 0.1326 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2247 1.9212 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 -0.2328 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 1.9844 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 1.1508 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 -0.1795 -1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 -0.2455 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5018 1.1280 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4336 -2.4567 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9404 -0.5659 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6089 0.6386 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 -1.9086 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 0.9540 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1908 -1.1850 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4700 -1.9899 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1872 2.8712 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3086 2.1798 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7280 -0.1364 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4013 -0.7622 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 2.4328 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4140 2.8044 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3618 1.7215 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 1.0487 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8954 -1.1633 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0756 0.3802 -2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 0.3285 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 -2.9553 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 -3.0902 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6081 -2.4219 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 -2.1352 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6526 0.9115 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6289 -1.8610 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 -2.5322 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3780 -2.4033 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 35 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-ol
4.2 InChl
InChI=1S/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3
4.3 InChlKey
ANKFPIBCTISOBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCCC2C1(C(C3=C(C2)OC=C3C)O)C
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 |
| 蜂斗菜 |
Japanese Butterbur |
Petasites japonicus |
| 黄花夹竹桃 |
Yellow Oleander |
Thevetia neriifolia [Syn. Thevetia peruviana ] |
7. 相关靶点
8. 相关疾病
