3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
2.2556 3.6789 -0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0231 -0.7348 -0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 -0.3922 0.3363 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3791 -0.0996 -0.3708 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5061 -1.1796 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 -1.8382 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0488 0.6474 -0.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8374 1.3522 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9236 -2.5861 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6292 -2.8888 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 2.3719 -0.5819 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0444 -0.2519 1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4210 2.0851 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1981 -1.1619 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6264 -0.9419 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4694 0.3705 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2816 3.0164 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4437 0.0467 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8454 -0.2232 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4399 -0.1996 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8497 -0.5539 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7651 -0.5173 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1516 -0.1378 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3474 -2.1138 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2977 -1.8898 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0251 0.5350 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 1.5164 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 1.5666 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 -3.3598 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 -2.6831 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2567 -3.8694 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -2.9742 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 2.3302 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0541 -0.3972 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6778 -0.9979 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3998 0.7298 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5626 -1.5216 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 -1.8210 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -0.1621 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3429 -1.7722 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2157 -0.8596 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1963 -0.0309 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7007 0.4446 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 4.0225 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 2.8148 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1078 3.8088 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2057 -0.0259 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 0.0196 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8943 -0.6936 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6092 -0.6242 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 46 1 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 12 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 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
11 13 1 0 0 0 0
11 33 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 17 2 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 47 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 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
4.2 InChl
InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h6-8,11,13,16-18,21H,1,5,9-10,12H2,2-4H3/b7-6+/t16-,17-,18-,20+/m0/s1
4.3 InChlKey
RHCBUXSXDFNUAG-UDMCIFMYSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC(C(=C)C2C=CC3=COC=C3)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1C[C@@H](C(=C)[C@@H]2/C=C/C3=COC=C3)O)(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 |
| 长春花 |
Madagascar Periwinkle |
Catharanthus roseus |
| 单瓣狗牙花 |
Divaricate Ervatamia |
Ervatamia divaricata |
| 冠状沟轧花 |
Coronary Ervatamia |
Ervatamia coronaria |
| 土羌活 |
Coronarious Gingerlily |
Hedychium coronarium |
| 圆瓣姜花 |
Forrest Gingerlily |
Hedychium forrestii |
7. 相关靶点
8. 相关疾病
