3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
5.8527 0.8693 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1204 0.1560 0.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4660 -0.1900 -0.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6595 0.8140 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7608 1.6388 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -0.7899 -0.2507 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8437 -1.6780 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1545 2.2634 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 2.6093 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1991 -0.0554 1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 -2.6110 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3930 -2.2545 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 0.5560 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3870 0.6968 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4002 -0.4731 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3259 -3.1881 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3757 -0.0775 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7419 0.2471 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 0.2166 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6753 0.6430 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6368 0.6075 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2151 -0.0948 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4781 1.7531 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1137 1.9418 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -0.6281 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7405 -1.9255 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 -1.8910 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 2.9812 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9326 2.4186 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 2.6347 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5807 3.6239 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 0.6330 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5049 -1.0688 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2279 0.1234 2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6304 -2.5447 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 -3.6462 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 0.5442 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2522 -0.3963 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5004 1.3408 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2979 1.3085 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 -0.3317 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7931 1.0504 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6177 -0.5726 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 -2.9755 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 -4.2096 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1205 0.0132 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9030 -0.0488 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6858 0.8104 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4893 0.7428 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 2 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 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]furan
4.2 InChl
InChI=1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18-,20+/m0/s1
4.3 InChlKey
QXVXYNOIXUIXBI-NDLVVHCESA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2C=CC3=COC=C3)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=COC=C3)(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
7. 相关靶点
8. 相关疾病
