3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
3.7784 1.8880 0.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0505 -0.7499 -0.3873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 -0.3399 0.2413 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3344 0.0622 -0.3411 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4996 -0.9788 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5811 -1.7796 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1243 0.6699 -0.3612 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9906 -2.3756 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 -2.7975 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8963 -0.2841 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6608 1.5004 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 -1.0897 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6556 -0.6054 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 2.1316 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 2.5011 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5171 0.4177 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7549 3.1944 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5440 0.0492 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9061 -0.2139 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4388 -0.1389 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 -0.5835 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7643 -0.4776 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 0.1449 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3613 -1.7753 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -2.1293 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1431 0.4953 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7560 -3.1378 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8311 -2.3776 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8343 -2.9518 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3774 -3.7675 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 -0.6164 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6276 -0.9412 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 0.7230 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4761 -1.6257 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0515 -1.6567 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3491 -0.1161 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4153 -1.3958 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2915 -0.4692 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1642 0.3155 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 3.5432 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6903 0.5796 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2755 3.0382 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3230 4.2009 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 3.1787 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3355 -0.0824 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9539 0.1225 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9610 -0.7660 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5915 -0.5667 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
4.2 InChl
InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6+/t16-,18-,20+/m0/s1
4.3 InChlKey
MXTCKNHXBBXULO-ZJDHVTHPSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2C(CCCC2(C1C=CC3=COC=C3)C)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)[C@@H]2[C@@]([C@H]1/C=C/C3=COC=C3)(CCCC2(C)C)C
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 |
| 刺五加叶 |
Manyprickle Acanthopanax Leaf |
Acanthopanax senticosus [Syn. Eleutherococcus sent |
| 滇姜花 |
Yunnan Gingerlily |
Hedychium yunnanense |
| 土良姜 |
Spiked Gingerlily |
Hedychium spicatum |
| 土羌活 |
Coronarious Gingerlily |
Hedychium coronarium |
| 洋常春藤 |
English Ivy |
Hedera helix |
| 圆瓣姜花 |
Forrest Gingerlily |
Hedychium forrestii |
7. 相关靶点
8. 相关疾病
